var bibbase_data = {"data":"<img src=\"//bibbase.org/img/ajax-loader.gif\" id=\"spinner\"\n  style=\"display: none;\" alt=\"Loading..\" />\n\n<div id=\"bibbase\">\n\n  <script type=\"text/javascript\">\n    var bibbase = {\n      params: {\"bib\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/mypapers.bib\",\"commas\":\"true\",\"jsonp\":\"1\",\"fullnames\":\"1\",\"hidemenu\":\"true\",\"host\":\"bibbase.org\"},\n      data: [{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"The multifaceted physics of oxides is shaped by their composition and the presence of defects, which are often accompanied by the formation of polarons. The simultaneous presence of polarons and defects, and their complex interactions, pose challenges for first-principles simulations and experimental techniques. In this study, we leverage machine learning and a first-principles database to analyze the distribution of surface oxygen vacancies (V$_{m̊ O}$) and induced small polarons on rutile TiO$_2$(110), effectively disentangling the interactions between polarons and defects. By combining neural-network supervised learning and simulated annealing, we elucidate the inhomogeneous V$_{m̊ O}$ distribution observed in scanning probe microscopy (SPM). Our innovative approach allows us to understand and predict defective surface patterns at previously inaccessible length scales, identifying the specific role of individual types of defects. Specifically, surface-polaron-stabilizing V$_{m̊ O}$-configurations are identified, which could have consequences for surface reactivity.\",\"archiveprefix\":\"arXiv\",\"arxivid\":\"2401.12042\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Birschitzky\"],\"firstnames\":[\"Viktor\",\"C.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Sokolovic\"],\"firstnames\":[\"Igor\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Prezzi\"],\"firstnames\":[\"Michael\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Palotas\"],\"firstnames\":[\"Krisztian\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Setvin\"],\"firstnames\":[\"Martin\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Diebold\"],\"firstnames\":[\"Ulrike\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]}],\"eprint\":\"2401.12042\",\"journal\":\"arXiv\",\"month\":\"jan\",\"number\":\"110\",\"title\":\"Machine Learning Based Prediction of Polaron-Vacancy Patterns on the TiO$_2$(110) Surface\",\"url\":\"http://arxiv.org/abs/2401.12042\",\"volume\":\"2\",\"year\":\"2024\",\"bibtex\":\"@article{Birschitzky2024,\\nabstract = {The multifaceted physics of oxides is shaped by their composition and the presence of defects, which are often accompanied by the formation of polarons. The simultaneous presence of polarons and defects, and their complex interactions, pose challenges for first-principles simulations and experimental techniques. In this study, we leverage machine learning and a first-principles database to analyze the distribution of surface oxygen vacancies (V$_{\\\\rm O}$) and induced small polarons on rutile TiO$_2$(110), effectively disentangling the interactions between polarons and defects. By combining neural-network supervised learning and simulated annealing, we elucidate the inhomogeneous V$_{\\\\rm O}$ distribution observed in scanning probe microscopy (SPM). Our innovative approach allows us to understand and predict defective surface patterns at previously inaccessible length scales, identifying the specific role of individual types of defects. Specifically, surface-polaron-stabilizing V$_{\\\\rm O}$-configurations are identified, which could have consequences for surface reactivity.},\\narchivePrefix = {arXiv},\\narxivId = {2401.12042},\\nauthor = {Birschitzky, Viktor C. and Sokolovic, Igor and Prezzi, Michael and Palotas, Krisztian and Setvin, Martin and Diebold, Ulrike and Reticcioli, Michele and Franchini, Cesare},\\neprint = {2401.12042},\\njournal = {arXiv},\\nmonth = {jan},\\nnumber = {110},\\ntitle = {{Machine Learning Based Prediction of Polaron-Vacancy Patterns on the TiO$_2$(110) Surface}},\\nurl = {http://arxiv.org/abs/2401.12042},\\nvolume = {2},\\nyear = {2024}\\n}\\n\\n\\n\",\"author_short\":[\"Birschitzky, V. C.\",\"Sokolovic, I.\",\"Prezzi, M.\",\"Palotas, K.\",\"Setvin, M.\",\"Diebold, U.\",\"Reticcioli, M.\",\"Franchini, C.\"],\"key\":\"Birschitzky2024\",\"id\":\"Birschitzky2024\",\"bibbaseid\":\"birschitzky-sokolovic-prezzi-palotas-setvin-diebold-reticcioli-franchini-machinelearningbasedpredictionofpolaronvacancypatternsonthetio2110surface-2024\",\"role\":\"author\",\"urls\":{\"Paper\":\"http://arxiv.org/abs/2401.12042\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"unpublished\",\"type\":\"unpublished\",\"abstract\":\"Named after their discoverer, Friedrich Heusler, over 100 years ago, Heusler compounds have nowadays emerged as an important class of functional materials providing a rich playground for fundamental and applied materials research. The so-called Slater-Pauling rule dictates the magnetic and electronic structure of the numerous members of the Heusler family and represents a well-known guiding principle in the search for Heusler semiconductors. Here, we report an unprecedented violation of this rule and the discovery of novel Heusler-type semiconductors with promising thermoelectric properties. Employing density functional theory methods, we theoretically predict the occurrence of non-magnetic semiconducting ground states in various highly off-stoichiometric full-Heusler alloys. This trend is confirmed experimentally by thermoelectric transport measurements on a multitude of Fe2-2xV1-xAl1+3x samples with varying stoichiometry, inhibiting Al antisite defects on the Fe and V sublattices. Our work presents a paradigm to tune the band gap of full-Heusler compounds by ultrahigh off-stoichiometry and introduces a hitherto unexplored class of thermo-electric semiconductors.\",\"author\":[{\"firstnames\":[\"Michael\"],\"propositions\":[],\"lastnames\":[\"Parzer\"],\"suffixes\":[]},{\"firstnames\":[\"Fabian\"],\"propositions\":[],\"lastnames\":[\"Garmroudi\"],\"suffixes\":[]},{\"firstnames\":[\"Alexander\"],\"propositions\":[],\"lastnames\":[\"Riss\"],\"suffixes\":[]},{\"firstnames\":[\"Michele\"],\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"suffixes\":[]},{\"firstnames\":[\"Raimund\"],\"propositions\":[],\"lastnames\":[\"Podloucky\"],\"suffixes\":[]},{\"firstnames\":[\"Michael\"],\"propositions\":[],\"lastnames\":[\"Stöger-Pollach\"],\"suffixes\":[]},{\"firstnames\":[\"Takao\"],\"propositions\":[],\"lastnames\":[\"Mori\"],\"suffixes\":[]},{\"firstnames\":[\"Ernst\"],\"propositions\":[],\"lastnames\":[\"Bauer\"],\"suffixes\":[]}],\"title\":\"Semiconducting Heusler compounds beyond the Slater-Pauling rule\",\"year\":\"2023\",\"bibtex\":\"@unpublished{Parzer2023,\\n   abstract = {Named after their discoverer, Friedrich Heusler, over 100 years ago, Heusler compounds have nowadays emerged as an important class of functional materials providing a rich playground for fundamental and applied materials research. The so-called Slater-Pauling rule dictates the magnetic and electronic structure of the numerous members of the Heusler family and represents a well-known guiding principle in the search for Heusler semiconductors. Here, we report an unprecedented violation of this rule and the discovery of novel Heusler-type semiconductors with promising thermoelectric properties. Employing density functional theory methods, we theoretically predict the occurrence of non-magnetic semiconducting ground states in various highly off-stoichiometric full-Heusler alloys. This trend is confirmed experimentally by thermoelectric transport measurements on a multitude of Fe2-2xV1-xAl1+3x samples with varying stoichiometry, inhibiting Al antisite defects on the Fe and V sublattices. Our work presents a paradigm to tune the band gap of full-Heusler compounds by ultrahigh off-stoichiometry and introduces a hitherto unexplored class of thermo-electric semiconductors.},\\n   author = {Michael Parzer and Fabian Garmroudi and Alexander Riss and Michele Reticcioli and Raimund Podloucky and Michael Stöger-Pollach and Takao Mori and Ernst Bauer},\\n   title = {Semiconducting Heusler compounds beyond the Slater-Pauling rule},\\n   year = {2023},\\n}\\n\\n\\n\\n\",\"author_short\":[\"Parzer, M.\",\"Garmroudi, F.\",\"Riss, A.\",\"Reticcioli, M.\",\"Podloucky, R.\",\"Stöger-Pollach, M.\",\"Mori, T.\",\"Bauer, E.\"],\"key\":\"Parzer2023\",\"id\":\"Parzer2023\",\"bibbaseid\":\"parzer-garmroudi-riss-reticcioli-podloucky-stgerpollach-mori-bauer-semiconductingheuslercompoundsbeyondtheslaterpaulingrule-2023\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"misc\",\"type\":\"misc\",\"title\":\"Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?\",\"abstract\":\"The report of near-ambient superconductivity in nitrogen-doped lutetium hydrides could represent an epochal discovery, awaited for more than a century, possibly leading to inconceivable scientific and technological implications. However, after months since the first report, clear experimental and theoretical confirmations are yet to come: The initially proposed compound structure fails to explain the superconducting behavior, calling for a shift in perspective. By means of machine-learning-accelerated force-field molecular dynamics, we explore the formation of H2 molecules in nitrogen-doped lutetium hydride, demonstrating the active role of nitrogen in stabilizing this phase. Our density functional theory calculations show that the presence of hydrogen molecules leads to a dynamically stable structure, characterized by a superconducting phase requiring no applied pressure, although the predicted temperatures are still much lower than room temperature. We believe that the possibility to stabilize hydrogen in molecular form represents a new route to explore disordered phases in hydrides and their transport properties at near ambient conditions. \",\"author\":[{\"firstnames\":[\"Cesare\"],\"propositions\":[],\"lastnames\":[\"Tresca\"],\"suffixes\":[]},{\"firstnames\":[\"Pietro\",\"Maria\"],\"propositions\":[],\"lastnames\":[\"Forcella\"],\"suffixes\":[]},{\"firstnames\":[\"Andrea\"],\"propositions\":[],\"lastnames\":[\"Angeletti\"],\"suffixes\":[]},{\"firstnames\":[\"Luigi\"],\"propositions\":[],\"lastnames\":[\"Ranalli\"],\"suffixes\":[]},{\"firstnames\":[\"Cesare\"],\"propositions\":[],\"lastnames\":[\"Franchini\"],\"suffixes\":[]},{\"firstnames\":[\"Michele\"],\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"suffixes\":[]},{\"firstnames\":[\"Gianni\"],\"propositions\":[],\"lastnames\":[\"Profeta\"],\"suffixes\":[]}],\"year\":\"2023\",\"eprint\":\"2308.03619\",\"archiveprefix\":\"arXiv\",\"bibtex\":\"@misc{tresca2023arxiv,\\n      title={Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?}, \\n      abstract= { The report of near-ambient superconductivity in nitrogen-doped lutetium hydrides could represent an epochal discovery, awaited for more than a century, possibly leading to inconceivable scientific and technological implications. However, after months since the first report, clear experimental and theoretical confirmations are yet to come: The initially proposed compound structure fails to explain the superconducting behavior, calling for a shift in perspective. By means of machine-learning-accelerated force-field molecular dynamics, we explore the formation of H2 molecules in nitrogen-doped lutetium hydride, demonstrating the active role of nitrogen in stabilizing this phase. Our density functional theory calculations show that the presence of hydrogen molecules leads to a dynamically stable structure, characterized by a superconducting phase requiring no applied pressure, although the predicted temperatures are still much lower than room temperature. We believe that the possibility to stabilize hydrogen in molecular form represents a new route to explore disordered phases in hydrides and their transport properties at near ambient conditions. },\\n      author={Cesare Tresca and Pietro Maria Forcella and Andrea Angeletti and Luigi Ranalli and Cesare Franchini and Michele Reticcioli and Gianni Profeta},\\n      year={2023},\\n      eprint={2308.03619},\\n      archivePrefix={arXiv}\\n}\\n\\n\",\"author_short\":[\"Tresca, C.\",\"Forcella, P. M.\",\"Angeletti, A.\",\"Ranalli, L.\",\"Franchini, C.\",\"Reticcioli, M.\",\"Profeta, G.\"],\"key\":\"tresca2023arxiv\",\"id\":\"tresca2023arxiv\",\"bibbaseid\":\"tresca-forcella-angeletti-ranalli-franchini-reticcioli-profeta-evidenceofmolecularhydrogeninthendopedluh3systemapossiblepathtosuperconductivity-2023\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"misc\",\"type\":\"misc\",\"title\":\"Real-space investigation of polarons in hematite Fe$_2$O$_3$\",\"author\":[{\"firstnames\":[\"Jesus\"],\"propositions\":[],\"lastnames\":[\"Redondo\"],\"suffixes\":[]},{\"firstnames\":[\"Michele\"],\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"suffixes\":[]},{\"firstnames\":[\"Vit\"],\"propositions\":[],\"lastnames\":[\"Gabriel\"],\"suffixes\":[]},{\"firstnames\":[\"Dominik\"],\"propositions\":[],\"lastnames\":[\"Wrana\"],\"suffixes\":[]},{\"firstnames\":[\"Florian\"],\"propositions\":[],\"lastnames\":[\"Ellinger\"],\"suffixes\":[]},{\"firstnames\":[\"Michele\"],\"propositions\":[],\"lastnames\":[\"Riva\"],\"suffixes\":[]},{\"firstnames\":[\"Giada\"],\"propositions\":[],\"lastnames\":[\"Franceschi\"],\"suffixes\":[]},{\"firstnames\":[\"Erik\"],\"propositions\":[],\"lastnames\":[\"Rheinfrank\"],\"suffixes\":[]},{\"firstnames\":[\"Igor\"],\"propositions\":[],\"lastnames\":[\"Sokolovic\"],\"suffixes\":[]},{\"firstnames\":[\"Zdenek\"],\"propositions\":[],\"lastnames\":[\"Jakub\"],\"suffixes\":[]},{\"firstnames\":[\"Florian\"],\"propositions\":[],\"lastnames\":[\"Kraushofer\"],\"suffixes\":[]},{\"firstnames\":[\"Aji\"],\"propositions\":[],\"lastnames\":[\"Alexander\"],\"suffixes\":[]},{\"firstnames\":[\"Laerte\",\"L.\"],\"propositions\":[],\"lastnames\":[\"Patera\"],\"suffixes\":[]},{\"firstnames\":[\"Jascha\"],\"propositions\":[],\"lastnames\":[\"Repp\"],\"suffixes\":[]},{\"firstnames\":[\"Michael\"],\"propositions\":[],\"lastnames\":[\"Schmid\"],\"suffixes\":[]},{\"firstnames\":[\"Ulrike\"],\"propositions\":[],\"lastnames\":[\"Diebold\"],\"suffixes\":[]},{\"firstnames\":[\"Gareth\",\"S.\"],\"propositions\":[],\"lastnames\":[\"Parkinson\"],\"suffixes\":[]},{\"firstnames\":[\"Cesare\"],\"propositions\":[],\"lastnames\":[\"Franchini\"],\"suffixes\":[]},{\"firstnames\":[\"Pavel\"],\"propositions\":[],\"lastnames\":[\"Kocan\"],\"suffixes\":[]},{\"firstnames\":[\"Martin\"],\"propositions\":[],\"lastnames\":[\"Setvin\"],\"suffixes\":[]}],\"year\":\"2023\",\"eprint\":\"2303.17945\",\"archiveprefix\":\"arXiv\",\"bibtex\":\"@misc{Redondo2023,\\n      title={Real-space investigation of polarons in hematite Fe$_2$O$_3$}, \\n      author={Jesus Redondo and Michele Reticcioli and Vit Gabriel and Dominik Wrana and Florian Ellinger and Michele Riva and Giada Franceschi and Erik Rheinfrank and Igor Sokolovic and Zdenek Jakub and Florian Kraushofer and Aji Alexander and Laerte L. Patera and Jascha Repp and Michael Schmid and Ulrike Diebold and Gareth S. Parkinson and Cesare Franchini and Pavel Kocan and Martin Setvin},\\n      year={2023},\\n      eprint={2303.17945},\\n      archivePrefix={arXiv}\\n}\\n\\n\",\"author_short\":[\"Redondo, J.\",\"Reticcioli, M.\",\"Gabriel, V.\",\"Wrana, D.\",\"Ellinger, F.\",\"Riva, M.\",\"Franceschi, G.\",\"Rheinfrank, E.\",\"Sokolovic, I.\",\"Jakub, Z.\",\"Kraushofer, F.\",\"Alexander, A.\",\"Patera, L. L.\",\"Repp, J.\",\"Schmid, M.\",\"Diebold, U.\",\"Parkinson, G. S.\",\"Franchini, C.\",\"Kocan, P.\",\"Setvin, M.\"],\"key\":\"Redondo2023\",\"id\":\"Redondo2023\",\"bibbaseid\":\"redondo-reticcioli-gabriel-wrana-ellinger-riva-franceschi-rheinfrank-etal-realspaceinvestigationofpolaronsinhematitefe2o3-2023\",\"role\":\"author\",\"urls\":{},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"title\":\"Small Polaron Formation on the Nb-doped SrTiO$_{3}$(001) Surface\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Ellinger\"],\"firstnames\":[\"Florian\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Shafiq\"],\"firstnames\":[\"Muhammad\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Ahmad\"],\"firstnames\":[\"Iftikhar\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]}],\"abstract\":\"The cubic perovsike strontium titanate SrTiO$_3$ (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced to this material, e.g., through doping or atomic defects, STO tends to host polarons: Quasi-particles formed by excess charge carriers coupling with the crystal phonon field. Their presence alters the materials properties, and is a key for many applications. Considering that polarons form preferentially on or near surfaces, we study small polaron formation at the TiO$_2$ termination of the STO(001) surface via density functional theory calculations. We model several supercell slabs of Nb-doped and undoped STO(001) surfaces with increasing size, also considering the recently observed as-cleaved TiO$_2$ terminated surface hosting Sr-adatoms. Our findings suggest that small polarons become less stable at low concentrations of Nb-doping, in analogy with polarons localized in the bulk. Further, we inspect the stability of different polaron configurations with respect to Nb- and Sr-impurities, and discuss their spectroscopic properties.\",\"archiveprefix\":\"arXiv\",\"arxivid\":\"2208.10624\",\"eprint\":\"2208.10624\",\"journal\":\"Phys. Rev. Mater.\",\"volume\":\"7\",\"issue\":\"6\",\"pages\":\"064602\",\"numpages\":\"9\",\"year\":\"2023\",\"month\":\"Jun\",\"publisher\":\"American Physical Society\",\"doi\":\"10.1103/PhysRevMaterials.7.064602\",\"url\":\"https://link.aps.org/doi/10.1103/PhysRevMaterials.7.064602\",\"bibtex\":\"@article{Ellinger2022,\\ntitle = {{Small Polaron Formation on the Nb-doped SrTiO$_{3}$(001) Surface}},\\n  author = {Ellinger, Florian and Shafiq, Muhammad and Ahmad, Iftikhar and Reticcioli, Michele and Franchini, Cesare},\\nabstract = {The cubic perovsike strontium titanate SrTiO$_3$ (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced to this material, e.g., through doping or atomic defects, STO tends to host polarons: Quasi-particles formed by excess charge carriers coupling with the crystal phonon field. Their presence alters the materials properties, and is a key for many applications. Considering that polarons form preferentially on or near surfaces, we study small polaron formation at the TiO$_2$ termination of the STO(001) surface via density functional theory calculations. We model several supercell slabs of Nb-doped and undoped STO(001) surfaces with increasing size, also considering the recently observed as-cleaved TiO$_2$ terminated surface hosting Sr-adatoms. Our findings suggest that small polarons become less stable at low concentrations of Nb-doping, in analogy with polarons localized in the bulk. Further, we inspect the stability of different polaron configurations with respect to Nb- and Sr-impurities, and discuss their spectroscopic properties.},\\narchivePrefix = {arXiv},\\narxivId = {2208.10624},\\neprint = {2208.10624},\\n  journal = {Phys. Rev. Mater.},\\n  volume = {7},\\n  issue = {6},\\n  pages = {064602},\\n  numpages = {9},\\n  year = {2023},\\n  month = {Jun},\\n  publisher = {American Physical Society},\\n  doi = {10.1103/PhysRevMaterials.7.064602},\\n  url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.7.064602}\\n}\\n\\n\",\"author_short\":[\"Ellinger, F.\",\"Shafiq, M.\",\"Ahmad, I.\",\"Reticcioli, M.\",\"Franchini, C.\"],\"key\":\"Ellinger2022\",\"id\":\"Ellinger2022\",\"bibbaseid\":\"ellinger-shafiq-ahmad-reticcioli-franchini-smallpolaronformationonthenbdopedsrtio3001surface-2023\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://link.aps.org/doi/10.1103/PhysRevMaterials.7.064602\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"doi\":\"10.1088/2632-2153/acb5e0\",\"url\":\"https://dx.doi.org/10.1088/2632-2153/acb5e0\",\"year\":\"2023\",\"month\":\"feb\",\"publisher\":\"IOP Publishing\",\"volume\":\"4\",\"number\":\"1\",\"pages\":\"015015\",\"author\":[{\"firstnames\":[\"Marco\"],\"propositions\":[],\"lastnames\":[\"Corrias\"],\"suffixes\":[]},{\"firstnames\":[\"Lorenzo\"],\"propositions\":[],\"lastnames\":[\"Papa\"],\"suffixes\":[]},{\"firstnames\":[\"Igor\"],\"propositions\":[],\"lastnames\":[\"Sokolović\"],\"suffixes\":[]},{\"firstnames\":[\"Viktor\"],\"propositions\":[],\"lastnames\":[\"Birschitzky\"],\"suffixes\":[]},{\"firstnames\":[\"Alexander\"],\"propositions\":[],\"lastnames\":[\"Gorfer\"],\"suffixes\":[]},{\"firstnames\":[\"Martin\"],\"propositions\":[],\"lastnames\":[\"Setvin\"],\"suffixes\":[]},{\"firstnames\":[\"Michael\"],\"propositions\":[],\"lastnames\":[\"Schmid\"],\"suffixes\":[]},{\"firstnames\":[\"Ulrike\"],\"propositions\":[],\"lastnames\":[\"Diebold\"],\"suffixes\":[]},{\"firstnames\":[\"Michele\"],\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"suffixes\":[]},{\"firstnames\":[\"Cesare\"],\"propositions\":[],\"lastnames\":[\"Franchini\"],\"suffixes\":[]}],\"title\":\"Automated real-space lattice extraction for atomic force microscopy images\",\"journal\":\"Machine Learning: Science and Technology\",\"abstract\":\"Analyzing atomically resolved images is a time-consuming process requiring solid experience and substantial human intervention. In addition, the acquired images contain a large amount of information such as crystal structure, presence and distribution of defects, and formation of domains, which need to be resolved to understand a material’s surface structure. Therefore, machine learning techniques have been applied in scanning probe and electron microscopies during the last years, aiming for automatized and efficient image analysis. This work introduces a free and open source tool (AiSurf: Automated Identification of Surface Images) developed to inspect atomically resolved images via scale-invariant feature transform and clustering algorithms. AiSurf extracts primitive lattice vectors, unit cells, and structural distortions from the original image, with no pre-assumption on the lattice and minimal user intervention. The method is applied to various atomically resolved non-contact atomic force microscopy images of selected surfaces with different levels of complexity: anatase TiO2(101), oxygen deficient rutile TiO2(110) with and without CO adsorbates, SrTiO3(001) with Sr vacancies and graphene with C vacancies. The code delivers excellent results and is tested against atom misclassification and artifacts, thereby facilitating the interpretation of scanning probe microscopy images.\",\"bibtex\":\"@article{Corrias2023,\\ndoi = {10.1088/2632-2153/acb5e0},\\nurl = {https://dx.doi.org/10.1088/2632-2153/acb5e0},\\nyear = {2023},\\nmonth = {feb},\\npublisher = {IOP Publishing},\\nvolume = {4},\\nnumber = {1},\\npages = {015015},\\nauthor = {Marco Corrias and Lorenzo Papa and Igor Sokolović and Viktor Birschitzky and Alexander Gorfer and Martin Setvin and Michael Schmid and Ulrike Diebold and Michele Reticcioli and Cesare Franchini},\\ntitle = {Automated real-space lattice extraction for atomic force microscopy images},\\njournal = {Machine Learning: Science and Technology},\\nabstract = {Analyzing atomically resolved images is a time-consuming process requiring solid experience and substantial human intervention. In addition, the acquired images contain a large amount of information such as crystal structure, presence and distribution of defects, and formation of domains, which need to be resolved to understand a material’s surface structure. Therefore, machine learning techniques have been applied in scanning probe and electron microscopies during the last years, aiming for automatized and efficient image analysis. This work introduces a free and open source tool (AiSurf: Automated Identification of Surface Images) developed to inspect atomically resolved images via scale-invariant feature transform and clustering algorithms. AiSurf extracts primitive lattice vectors, unit cells, and structural distortions from the original image, with no pre-assumption on the lattice and minimal user intervention. The method is applied to various atomically resolved non-contact atomic force microscopy images of selected surfaces with different levels of complexity: anatase TiO2(101), oxygen deficient rutile TiO2(110) with and without CO adsorbates, SrTiO3(001) with Sr vacancies and graphene with C vacancies. The code delivers excellent results and is tested against atom misclassification and artifacts, thereby facilitating the interpretation of scanning probe microscopy images.}\\n}\\n\\n\",\"author_short\":[\"Corrias, M.\",\"Papa, L.\",\"Sokolović, I.\",\"Birschitzky, V.\",\"Gorfer, A.\",\"Setvin, M.\",\"Schmid, M.\",\"Diebold, U.\",\"Reticcioli, M.\",\"Franchini, C.\"],\"key\":\"Corrias2023\",\"id\":\"Corrias2023\",\"bibbaseid\":\"corrias-papa-sokolovi-birschitzky-gorfer-setvin-schmid-diebold-etal-automatedrealspacelatticeextractionforatomicforcemicroscopyimages-2023\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://dx.doi.org/10.1088/2632-2153/acb5e0\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Garmroudi\"],\"firstnames\":[\"Fabian\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Parzer\"],\"firstnames\":[\"Michael\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Riss\"],\"firstnames\":[\"Alexander\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Beyer\"],\"firstnames\":[\"Simon\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Khmelevskyi\"],\"firstnames\":[\"Sergii\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Mori\"],\"firstnames\":[\"Takao\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Bauer\"],\"firstnames\":[\"Ernst\"],\"suffixes\":[]}],\"doi\":\"10.1016/j.mtphys.2022.100742\",\"issn\":\"25425293\",\"journal\":\"Materials Today Physics\",\"month\":\"jun\",\"pages\":\"100742\",\"title\":\"Large thermoelectric power factors by opening the band gap in semimetallic Heusler alloys\",\"url\":\"https://linkinghub.elsevier.com/retrieve/pii/S2542529322001407\",\"year\":\"2022\",\"bibtex\":\"@article{Garmroudi2022b,\\nauthor = {Garmroudi, Fabian and Parzer, Michael and Riss, Alexander and Beyer, Simon and Khmelevskyi, Sergii and Mori, Takao and Reticcioli, Michele and Bauer, Ernst},\\ndoi = {10.1016/j.mtphys.2022.100742},\\nissn = {25425293},\\njournal = {Materials Today Physics},\\nmonth = {jun},\\npages = {100742},\\ntitle = {{Large thermoelectric power factors by opening the band gap in semimetallic Heusler alloys}},\\nurl = {https://linkinghub.elsevier.com/retrieve/pii/S2542529322001407},\\nyear = {2022}\\n}\\n\\n\\n\\n\",\"author_short\":[\"Garmroudi, F.\",\"Parzer, M.\",\"Riss, A.\",\"Beyer, S.\",\"Khmelevskyi, S.\",\"Mori, T.\",\"Reticcioli, M.\",\"Bauer, E.\"],\"key\":\"Garmroudi2022b\",\"id\":\"Garmroudi2022b\",\"bibbaseid\":\"garmroudi-parzer-riss-beyer-khmelevskyi-mori-reticcioli-bauer-largethermoelectricpowerfactorsbyopeningthebandgapinsemimetallicheusleralloys-2022\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://linkinghub.elsevier.com/retrieve/pii/S2542529322001407\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"The local environment of metal-oxide supported single-atom catalysts plays a decisive role in the surface reactivity and related catalytic properties. The study of such systems is complicated by the presence of point defects on the surface, which are often associated with the localization of excess charge in the form of polarons. This can affect the stability, the electronic configuration, and the local geometry of the adsorbed adatoms. In this work, through the use of density functional theory and surface-sensitive experiments, we study the adsorption of Rh 1 , Pt 1 , and Au 1 metals on the reduced TiO 2 (110) surface, a prototypical polaronic material. A systematic analysis of the adsorption configurations and oxidation states of the adsorbed metals reveals different types of couplings between adsorbates and polarons. As confirmed by scanning tunneling microscopy measurements, the favored Pt 1 and Au 1 adsorption at oxygen vacancy sites is associated with a strong electronic charge transfer from polaronic states to adatom orbitals, which results in a reduction of the adsorbed metal. In contrast, the Rh 1 adatoms interact weakly with the excess charge, which leaves the polarons largely unaffected. Our results show that an accurate understanding of the properties of single-atom catalysts on oxide surfaces requires a careful account of the interplay between adatoms, vacancy sites, and polarons.\",\"archiveprefix\":\"arXiv\",\"arxivid\":\"2204.06991\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Sombut\"],\"firstnames\":[\"Panukorn\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Puntscher\"],\"firstnames\":[\"Lena\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Atzmueller\"],\"firstnames\":[\"Marlene\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Jakub\"],\"firstnames\":[\"Zdenek\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Meier\"],\"firstnames\":[\"Matthias\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Parkinson\"],\"firstnames\":[\"Gareth\",\"S\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]}],\"doi\":\"10.1007/s11244-022-01651-0\",\"eprint\":\"2204.06991\",\"issn\":\"1022-5528\",\"journal\":\"Topics in Catalysis\",\"keywords\":\"110,density functional theory,polarons,single-atom catalysis,surface and scanning probe,tio 2\",\"month\":\"jun\",\"number\":\"110\",\"pages\":\"1–16\",\"title\":\"Role of Polarons in Single-Atom Catalysts: Case Study of Me1 [Au1, Pt1, and Rh1] on TiO2(110)\",\"url\":\"http://arxiv.org/abs/2204.06991 https://link.springer.com/10.1007/s11244-022-01651-0\",\"volume\":\"2\",\"year\":\"2022\",\"bibtex\":\"@article{Sombut2022,\\nabstract = {The local environment of metal-oxide supported single-atom catalysts plays a decisive role in the surface reactivity and related catalytic properties. The study of such systems is complicated by the presence of point defects on the surface, which are often associated with the localization of excess charge in the form of polarons. This can affect the stability, the electronic configuration, and the local geometry of the adsorbed adatoms. In this work, through the use of density functional theory and surface-sensitive experiments, we study the adsorption of Rh 1 , Pt 1 , and Au 1 metals on the reduced TiO 2 (110) surface, a prototypical polaronic material. A systematic analysis of the adsorption configurations and oxidation states of the adsorbed metals reveals different types of couplings between adsorbates and polarons. As confirmed by scanning tunneling microscopy measurements, the favored Pt 1 and Au 1 adsorption at oxygen vacancy sites is associated with a strong electronic charge transfer from polaronic states to adatom orbitals, which results in a reduction of the adsorbed metal. In contrast, the Rh 1 adatoms interact weakly with the excess charge, which leaves the polarons largely unaffected. Our results show that an accurate understanding of the properties of single-atom catalysts on oxide surfaces requires a careful account of the interplay between adatoms, vacancy sites, and polarons.},\\narchivePrefix = {arXiv},\\narxivId = {2204.06991},\\nauthor = {Sombut, Panukorn and Puntscher, Lena and Atzmueller, Marlene and Jakub, Zdenek and Reticcioli, Michele and Meier, Matthias and Parkinson, Gareth S and Franchini, Cesare},\\ndoi = {10.1007/s11244-022-01651-0},\\neprint = {2204.06991},\\nissn = {1022-5528},\\njournal = {Topics in Catalysis},\\nkeywords = {110,density functional theory,polarons,single-atom catalysis,surface and scanning probe,tio 2},\\nmonth = {jun},\\nnumber = {110},\\npages = {1--16},\\ntitle = {{Role of Polarons in Single-Atom Catalysts: Case Study of Me1 [Au1, Pt1, and Rh1] on TiO2(110)}},\\nurl = {http://arxiv.org/abs/2204.06991 https://link.springer.com/10.1007/s11244-022-01651-0},\\nvolume = {2},\\nyear = {2022}\\n}\\n\\n\\n\",\"author_short\":[\"Sombut, P.\",\"Puntscher, L.\",\"Atzmueller, M.\",\"Jakub, Z.\",\"Reticcioli, M.\",\"Meier, M.\",\"Parkinson, G. S\",\"Franchini, C.\"],\"key\":\"Sombut2022\",\"id\":\"Sombut2022\",\"bibbaseid\":\"sombut-puntscher-atzmueller-jakub-reticcioli-meier-parkinson-franchini-roleofpolaronsinsingleatomcatalystscasestudyofme1au1pt1andrh1ontio2110-2022\",\"role\":\"author\",\"urls\":{\"Paper\":\"http://arxiv.org/abs/2204.06991 https://link.springer.com/10.1007/s11244-022-01651-0\"},\"keyword\":[\"110\",\"density functional theory\",\"polarons\",\"single-atom catalysis\",\"surface and scanning probe\",\"tio 2\"],\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"Polarizable materials attract attention in catalysis because they have a free parameter for tuning chemical reactivity. Their surfaces entangle the dielectric polarization with surface polarity, excess charge, and orbital hybridization. How this affects individual adsorbed molecules is shown for the incipient ferroelectric perovskite KTaO 3 . This intrinsically polar material cleaves along (001) into KO- and TaO 2 -terminated surface domains. At TaO 2 terraces, the polarity-compensating excess electrons form a two-dimensional electron gas and can also localize by coupling to ferroelectric distortions. TaO 2 terraces host two distinct types of CO molecules, adsorbed at equivalent lattice sites but charged differently as seen in atomic force microscopy/scanning tunneling microscopy. Temperature-programmed desorption shows substantially stronger binding of the charged CO; in density functional theory calculations, the excess charge favors a bipolaronic configuration coupled to the CO. These results pinpoint how adsorption states couple to ferroelectric polarization.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Wang\"],\"firstnames\":[\"Zhichang\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Jakub\"],\"firstnames\":[\"Zdenek\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Sokolović\"],\"firstnames\":[\"Igor\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Meier\"],\"firstnames\":[\"Matthias\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Boatner\"],\"firstnames\":[\"Lynn\",\"A.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Schmid\"],\"firstnames\":[\"Michael\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Parkinson\"],\"firstnames\":[\"Gareth\",\"S.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Diebold\"],\"firstnames\":[\"Ulrike\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Setvin\"],\"firstnames\":[\"Martin\"],\"suffixes\":[]}],\"doi\":\"10.1126/sciadv.abq1433\",\"issn\":\"2375-2548\",\"journal\":\"Science Advances\",\"mendeley-groups\":\"Ferro-Electricity/adsorption,catalysis and adsorption/CO,PEROVSKITES/KTaO3,POLARONS/inMaterials\",\"month\":\"aug\",\"number\":\"33\",\"pages\":\"2–8\",\"title\":\"Surface chemistry on a polarizable surface: Coupling of CO with KTaO 3 (001)\",\"url\":\"https://www.science.org/doi/10.1126/sciadv.abq1433\",\"volume\":\"8\",\"year\":\"2022\",\"bibtex\":\"@article{Wang2022,\\nabstract = {Polarizable materials attract attention in catalysis because they have a free parameter for tuning chemical reactivity. Their surfaces entangle the dielectric polarization with surface polarity, excess charge, and orbital hybridization. How this affects individual adsorbed molecules is shown for the incipient ferroelectric perovskite KTaO 3 . This intrinsically polar material cleaves along (001) into KO- and TaO 2 -terminated surface domains. At TaO 2 terraces, the polarity-compensating excess electrons form a two-dimensional electron gas and can also localize by coupling to ferroelectric distortions. TaO 2 terraces host two distinct types of CO molecules, adsorbed at equivalent lattice sites but charged differently as seen in atomic force microscopy/scanning tunneling microscopy. Temperature-programmed desorption shows substantially stronger binding of the charged CO; in density functional theory calculations, the excess charge favors a bipolaronic configuration coupled to the CO. These results pinpoint how adsorption states couple to ferroelectric polarization.},\\nauthor = {Wang, Zhichang and Reticcioli, Michele and Jakub, Zdenek and Sokolovi{\\\\'{c}}, Igor and Meier, Matthias and Boatner, Lynn A. and Schmid, Michael and Parkinson, Gareth S. and Diebold, Ulrike and Franchini, Cesare and Setvin, Martin},\\ndoi = {10.1126/sciadv.abq1433},\\nissn = {2375-2548},\\njournal = {Science Advances},\\nmendeley-groups = {Ferro-Electricity/adsorption,catalysis and adsorption/CO,PEROVSKITES/KTaO3,POLARONS/inMaterials},\\nmonth = {aug},\\nnumber = {33},\\npages = {2--8},\\ntitle = {{Surface chemistry on a polarizable surface: Coupling of CO with KTaO 3 (001)}},\\nurl = {https://www.science.org/doi/10.1126/sciadv.abq1433},\\nvolume = {8},\\nyear = {2022}\\n}\\n\\n\\n\",\"author_short\":[\"Wang, Z.\",\"Reticcioli, M.\",\"Jakub, Z.\",\"Sokolović, I.\",\"Meier, M.\",\"Boatner, L. A.\",\"Schmid, M.\",\"Parkinson, G. S.\",\"Diebold, U.\",\"Franchini, C.\",\"Setvin, M.\"],\"key\":\"Wang2022\",\"id\":\"Wang2022\",\"bibbaseid\":\"wang-reticcioli-jakub-sokolovi-meier-boatner-schmid-parkinson-etal-surfacechemistryonapolarizablesurfacecouplingofcowithktao3001-2022\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://www.science.org/doi/10.1126/sciadv.abq1433\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"Excess charge on polar surfaces of ionic compounds is commonly described by the two-dimensional electron gas (2DEG) model, a homogeneous distribution of charge, spatially-confined in a few atomic layers. Here, by combining scanning probe microscopy with density functional theory calculations, we show that excess charge on the polar TaO 2 termination of KTaO 3 (001) forms more complex electronic states with different degrees of spatial and electronic localization: charge density waves (CDW) coexist with strongly-localized electron polarons and bipolarons. These surface electronic reconstructions, originating from the combined action of electron-lattice interaction and electronic correlation, are energetically more favorable than the 2DEG solution. They exhibit distinct spectroscopy signals and impact on the surface properties, as manifested by a local suppression of ferroelectric distortions.\",\"archiveprefix\":\"arXiv\",\"arxivid\":\"2207.00516\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Wang\"],\"firstnames\":[\"Zhichang\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Schmid\"],\"firstnames\":[\"Michael\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Wrana\"],\"firstnames\":[\"Dominik\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Boatner\"],\"firstnames\":[\"Lynn\",\"A.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Diebold\"],\"firstnames\":[\"Ulrike\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Setvin\"],\"firstnames\":[\"Martin\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]}],\"doi\":\"10.1038/s41467-022-31953-6\",\"eprint\":\"2207.00516\",\"issn\":\"2041-1723\",\"journal\":\"Nature Communications\",\"month\":\"dec\",\"number\":\"1\",\"pages\":\"4311\",\"publisher\":\"Springer US\",\"title\":\"Competing electronic states emerging on polar surfaces\",\"url\":\"http://arxiv.org/abs/2207.00516 https://www.nature.com/articles/s41467-022-31953-6\",\"volume\":\"13\",\"year\":\"2022\",\"bibtex\":\"@article{Reticcioli2022kto,\\nabstract = {Excess charge on polar surfaces of ionic compounds is commonly described by the two-dimensional electron gas (2DEG) model, a homogeneous distribution of charge, spatially-confined in a few atomic layers. Here, by combining scanning probe microscopy with density functional theory calculations, we show that excess charge on the polar TaO 2 termination of KTaO 3 (001) forms more complex electronic states with different degrees of spatial and electronic localization: charge density waves (CDW) coexist with strongly-localized electron polarons and bipolarons. These surface electronic reconstructions, originating from the combined action of electron-lattice interaction and electronic correlation, are energetically more favorable than the 2DEG solution. They exhibit distinct spectroscopy signals and impact on the surface properties, as manifested by a local suppression of ferroelectric distortions.},\\narchivePrefix = {arXiv},\\narxivId = {2207.00516},\\nauthor = {Reticcioli, Michele and Wang, Zhichang and Schmid, Michael and Wrana, Dominik and Boatner, Lynn A. and Diebold, Ulrike and Setvin, Martin and Franchini, Cesare},\\ndoi = {10.1038/s41467-022-31953-6},\\neprint = {2207.00516},\\nissn = {2041-1723},\\njournal = {Nature Communications},\\nmonth = {dec},\\nnumber = {1},\\npages = {4311},\\npublisher = {Springer US},\\ntitle = {{Competing electronic states emerging on polar surfaces}},\\nurl = {http://arxiv.org/abs/2207.00516 https://www.nature.com/articles/s41467-022-31953-6},\\nvolume = {13},\\nyear = {2022}\\n}\\n\\n\\n\",\"author_short\":[\"Reticcioli, M.\",\"Wang, Z.\",\"Schmid, M.\",\"Wrana, D.\",\"Boatner, L. A.\",\"Diebold, U.\",\"Setvin, M.\",\"Franchini, C.\"],\"key\":\"Reticcioli2022kto\",\"id\":\"Reticcioli2022kto\",\"bibbaseid\":\"reticcioli-wang-schmid-wrana-boatner-diebold-setvin-franchini-competingelectronicstatesemergingonpolarsurfaces-2022\",\"role\":\"author\",\"urls\":{\"Paper\":\"http://arxiv.org/abs/2207.00516 https://www.nature.com/articles/s41467-022-31953-6\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"Discovered more than 200 years ago in 1821, thermoelectricity is nowadays of global interest as it enables direct interconversion of thermal and electrical energy via the Seebeck/Peltier effect. In their seminal work, Mahan and Sofo mathematically derived the conditions for 'the best thermoelectric'—a delta-distribution-shaped electronic transport function, where charge carriers contribute to transport only in an infinitely narrow energy interval. So far, however, only approximations to this concept were expected to exist in nature. Here, we propose the Anderson transition in a narrow impurity band as a physical realisation of this seemingly unrealisable scenario. An innovative approach of continuous disorder tuning allows us to drive the Anderson transition within a single sample: variable amounts of antisite defects are introduced in a controlled fashion by thermal quenching from high temperatures. Consequently, we obtain a significant enhancement and dramatic change of the thermoelectric properties from p -type to n -type in stoichiometric Fe 2 VAl, which we assign to a narrow region of delocalised electrons in the energy spectrum near the Fermi energy. Based on our electronic transport and magnetisation experiments, supported by Monte-Carlo and density functional theory calculations, we present a novel strategy to enhance the performance of thermoelectric materials.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Garmroudi\"],\"firstnames\":[\"Fabian\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Parzer\"],\"firstnames\":[\"Michael\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Riss\"],\"firstnames\":[\"Alexander\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Ruban\"],\"firstnames\":[\"Andrei\",\"V.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Khmelevskyi\"],\"firstnames\":[\"Sergii\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Knopf\"],\"firstnames\":[\"Matthias\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Michor\"],\"firstnames\":[\"Herwig\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Pustogow\"],\"firstnames\":[\"Andrej\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Mori\"],\"firstnames\":[\"Takao\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Bauer\"],\"firstnames\":[\"Ernst\"],\"suffixes\":[]}],\"doi\":\"10.1038/s41467-022-31159-w\",\"issn\":\"2041-1723\",\"journal\":\"Nature Communications\",\"month\":\"dec\",\"number\":\"1\",\"pages\":\"3599\",\"title\":\"Anderson transition in stoichiometric Fe2VAl: high thermoelectric performance from impurity bands\",\"url\":\"https://www.nature.com/articles/s41467-022-31159-w\",\"volume\":\"13\",\"year\":\"2022\",\"bibtex\":\"@article{Garmroudi2022,\\nabstract = {Discovered more than 200 years ago in 1821, thermoelectricity is nowadays of global interest as it enables direct interconversion of thermal and electrical energy via the Seebeck/Peltier effect. In their seminal work, Mahan and Sofo mathematically derived the conditions for 'the best thermoelectric'—a delta-distribution-shaped electronic transport function, where charge carriers contribute to transport only in an infinitely narrow energy interval. So far, however, only approximations to this concept were expected to exist in nature. Here, we propose the Anderson transition in a narrow impurity band as a physical realisation of this seemingly unrealisable scenario. An innovative approach of continuous disorder tuning allows us to drive the Anderson transition within a single sample: variable amounts of antisite defects are introduced in a controlled fashion by thermal quenching from high temperatures. Consequently, we obtain a significant enhancement and dramatic change of the thermoelectric properties from p -type to n -type in stoichiometric Fe 2 VAl, which we assign to a narrow region of delocalised electrons in the energy spectrum near the Fermi energy. Based on our electronic transport and magnetisation experiments, supported by Monte-Carlo and density functional theory calculations, we present a novel strategy to enhance the performance of thermoelectric materials.},\\nauthor = {Garmroudi, Fabian and Parzer, Michael and Riss, Alexander and Ruban, Andrei V. and Khmelevskyi, Sergii and Reticcioli, Michele and Knopf, Matthias and Michor, Herwig and Pustogow, Andrej and Mori, Takao and Bauer, Ernst},\\ndoi = {10.1038/s41467-022-31159-w},\\nissn = {2041-1723},\\njournal = {Nature Communications},\\nmonth = {dec},\\nnumber = {1},\\npages = {3599},\\ntitle = {{Anderson transition in stoichiometric Fe2VAl: high thermoelectric performance from impurity bands}},\\nurl = {https://www.nature.com/articles/s41467-022-31159-w},\\nvolume = {13},\\nyear = {2022}\\n}\\n\\n\\n\\n\",\"author_short\":[\"Garmroudi, F.\",\"Parzer, M.\",\"Riss, A.\",\"Ruban, A. V.\",\"Khmelevskyi, S.\",\"Reticcioli, M.\",\"Knopf, M.\",\"Michor, H.\",\"Pustogow, A.\",\"Mori, T.\",\"Bauer, E.\"],\"key\":\"Garmroudi2022\",\"id\":\"Garmroudi2022\",\"bibbaseid\":\"garmroudi-parzer-riss-ruban-khmelevskyi-reticcioli-knopf-michor-etal-andersontransitioninstoichiometricfe2valhighthermoelectricperformancefromimpuritybands-2022\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://www.nature.com/articles/s41467-022-31159-w\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"Polaron defects are ubiquitous in materials and play an important role in many processes involving carrier mobility, charge transfer and surface reactivity. Determining the spatial distribution of small polarons is essential to understand materials properties and functionalities. This requires an exploration of the configurational space, which is computationally demanding when using standard first principles methods, and technically prohibitive for many-polaron systems. Here, we propose a machine-learning (ML) accelerated search that compares the energy stability of different polaron patterns and determines the ground state configuration. The kernel-regression based ML model is trained on databases generated by density functional theory (DFT) calculations on a minimal set of initial polaron patterns, obtained by using either molecular dynamics simulations or a random sampling approach. To establish an efficient mapping between training data and configuration stability we designed simple descriptors that model the interactions among polarons and charged point defects. The proposed DFT+ML protocol is used here to explore millions of polaron configurations for two different systems, oxygen defective rutile TiO$_2$(110) and Nb-doped SrTiO$_3$(001). Our data shows that the ML-aided search correctly individuates the ground-state polaron patterns, proposes polaronic configurations not visited in the training and can be used to efficiently determine the optimal distribution of polarons at any charge concentration.\",\"archiveprefix\":\"arXiv\",\"arxivid\":\"2202.01042\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Birschitzky\"],\"firstnames\":[\"Viktor\",\"C.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Ellinger\"],\"firstnames\":[\"Florian\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Diebold\"],\"firstnames\":[\"Ulrike\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]}],\"doi\":\"10.1038/s41524-022-00805-8\",\"eprint\":\"2202.01042\",\"issn\":\"2057-3960\",\"journal\":\"npj Computational Materials\",\"month\":\"dec\",\"number\":\"1\",\"pages\":\"125\",\"title\":\"Machine Learning for Exploring Small Polaron Configurational Space\",\"url\":\"http://arxiv.org/abs/2202.01042\",\"volume\":\"8\",\"year\":\"2022\",\"bibtex\":\"@article{Birschitzky2022,\\nabstract = {Polaron defects are ubiquitous in materials and play an important role in many processes involving carrier mobility, charge transfer and surface reactivity. Determining the spatial distribution of small polarons is essential to understand materials properties and functionalities. This requires an exploration of the configurational space, which is computationally demanding when using standard first principles methods, and technically prohibitive for many-polaron systems. Here, we propose a machine-learning (ML) accelerated search that compares the energy stability of different polaron patterns and determines the ground state configuration. The kernel-regression based ML model is trained on databases generated by density functional theory (DFT) calculations on a minimal set of initial polaron patterns, obtained by using either molecular dynamics simulations or a random sampling approach. To establish an efficient mapping between training data and configuration stability we designed simple descriptors that model the interactions among polarons and charged point defects. The proposed DFT+ML protocol is used here to explore millions of polaron configurations for two different systems, oxygen defective rutile TiO$_2$(110) and Nb-doped SrTiO$_3$(001). Our data shows that the ML-aided search correctly individuates the ground-state polaron patterns, proposes polaronic configurations not visited in the training and can be used to efficiently determine the optimal distribution of polarons at any charge concentration.},\\narchivePrefix = {arXiv},\\narxivId = {2202.01042},\\nauthor = {Birschitzky, Viktor C. and Ellinger, Florian and Diebold, Ulrike and Reticcioli, Michele and Franchini, Cesare},\\ndoi = {10.1038/s41524-022-00805-8},\\neprint = {2202.01042},\\nissn = {2057-3960},\\njournal = {npj Computational Materials},\\nmonth = {dec},\\nnumber = {1},\\npages = {125},\\ntitle = {{Machine Learning for Exploring Small Polaron Configurational Space}},\\nurl = {http://arxiv.org/abs/2202.01042},\\nvolume = {8},\\nyear = {2022}\\n}\\n\\n\\n\",\"author_short\":[\"Birschitzky, V. C.\",\"Ellinger, F.\",\"Diebold, U.\",\"Reticcioli, M.\",\"Franchini, C.\"],\"key\":\"Birschitzky2022\",\"id\":\"Birschitzky2022\",\"bibbaseid\":\"birschitzky-ellinger-diebold-reticcioli-franchini-machinelearningforexploringsmallpolaronconfigurationalspace-2022\",\"role\":\"author\",\"urls\":{\"Paper\":\"http://arxiv.org/abs/2202.01042\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Diebold\"],\"firstnames\":[\"Ulrike\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]}],\"title\":\"Modeling polarons in density functional theory: lessons learned from TiO$_2$\",\"journal\":\"Journal of Physics: Condensed Matter\",\"url\":\"http://iopscience.iop.org/article/10.1088/1361-648X/ac58d7\",\"year\":\"2022\",\"doi\":\"10.1088/1361-648X/ac58d7\",\"abstract\":\"Density functional theory (DFT) is nowadays one of the most broadly used and successful techniques to study the properties of polarons and their effects in materials. Here, we systematically analyze the aspects of the theoretical calculations that are crucial to obtain reliable predictions in agreement with the experimental observations. We focus on rutile TiO2, a prototypical polaronic compound, and compare the formation of polarons on the (110) surface and subsurface atomic layers. As expected, the parameter U used to correct the electronic correlation in the DFT+U formalism affects the resulting charge localization, local structural distortions and electronic properties of polarons. Moreover, the polaron localization can be driven to different sites by strain: Due to different local environments, surface and subsurface polarons show different responses to the applied strain, with impact on the relative energy stability. An accurate description of the properties of polarons is key to understand their impact on complex phenomena and applications: As an example, we show the effects of lattice strain on the interaction between polarons and CO adsorbates.\",\"bibtex\":\"@article{Reticcioli2022,\\n\\tauthor={Reticcioli, Michele and Diebold, Ulrike and Franchini, Cesare},\\n\\ttitle={Modeling polarons in density functional theory: lessons learned from TiO$_2$},\\n\\tjournal={Journal of Physics: Condensed Matter},\\n\\turl={http://iopscience.iop.org/article/10.1088/1361-648X/ac58d7},\\n\\tyear={2022},\\n\\tdoi = {10.1088/1361-648X/ac58d7},\\n\\tabstract={Density functional theory (DFT) is nowadays one of the most broadly used and successful techniques to study the properties of polarons and their effects in materials. Here, we systematically analyze the aspects of the theoretical calculations that are crucial to obtain reliable predictions in agreement with the experimental observations. We focus on rutile TiO2, a prototypical polaronic compound, and compare the formation of polarons on the (110) surface and subsurface atomic layers. As expected, the parameter U used to correct the electronic correlation in the DFT+U formalism affects the resulting charge localization, local structural distortions and electronic properties of polarons. Moreover, the polaron localization can be driven to different sites by strain: Due to different local environments, surface and subsurface polarons show different responses to the applied strain, with impact on the relative energy stability. An accurate description of the properties of polarons is key to understand their impact on complex phenomena and applications: As an example, we show the effects of lattice strain on the interaction between polarons and CO adsorbates.}\\n}\\n\\n\",\"author_short\":[\"Reticcioli, M.\",\"Diebold, U.\",\"Franchini, C.\"],\"key\":\"Reticcioli2022\",\"id\":\"Reticcioli2022\",\"bibbaseid\":\"reticcioli-diebold-franchini-modelingpolaronsindensityfunctionaltheorylessonslearnedfromtio2-2022\",\"role\":\"author\",\"urls\":{\"Paper\":\"http://iopscience.iop.org/article/10.1088/1361-648X/ac58d7\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"Modern computing facilities grant access to first-principles density-functional theory study of complex physical and chemical phenomena in materials, that require large supercell to properly model the system. However, supercells are associated to small Brillouin zones in the reciprocal space, leading to folded electronic eigenstates that make the analysis and interpretation extremely challenging. Various techniques have been proposed and developed in order to reconstruct the electronic band structures of super cells, unfolded into the reciprocal space of an ideal primitive cell. Here, we propose an efficient unfolding scheme embedded directly in the Vienna Ab-initio Simulation Package (VASP), that requires modest computational resources and allows for an automatized mapping from the reciprocal space of the supercell to primitive cell Brillouin zone. This algorithm can computes band structures, Fermi surfaces and spectral functions, by using an integrated post-processing tool (bands4vasp). The method is here applied to a selected variety of complex physical situations: the effect of doping on the band dispersion in the BaFe$_{2(1-x)}$Ru$_{2x}$As$_2$ superconductor, the interaction between adsorbates and polaronic states on the TiO$_2$(110) surface, and the band splitting induced by non-collinear spin fluctuations in EuCd$_2$As$_2$.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Dirnberger\"],\"firstnames\":[\"David\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Kresse\"],\"firstnames\":[\"Georg\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]}],\"doi\":\"10.1021/acs.jpcc.1c02318\",\"issn\":\"1932-7447\",\"journal\":\"The Journal of Physical Chemistry C\",\"number\":\"23\",\"pages\":\"12921–12928\",\"title\":\"Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions\",\"url\":\"https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02318\",\"volume\":\"125\",\"year\":\"2021\",\"bibtex\":\"@article{Dirnberger2021,\\nabstract = {Modern computing facilities grant access to first-principles density-functional theory study of complex physical and chemical phenomena in materials, that require large supercell to properly model the system. However, supercells are associated to small Brillouin zones in the reciprocal space, leading to folded electronic eigenstates that make the analysis and interpretation extremely challenging. Various techniques have been proposed and developed in order to reconstruct the electronic band structures of super cells, unfolded into the reciprocal space of an ideal primitive cell. Here, we propose an efficient unfolding scheme embedded directly in the Vienna Ab-initio Simulation Package (VASP), that requires modest computational resources and allows for an automatized mapping from the reciprocal space of the supercell to primitive cell Brillouin zone. This algorithm can computes band structures, Fermi surfaces and spectral functions, by using an integrated post-processing tool (bands4vasp).\\nThe method is here applied to a selected variety of complex physical situations: the effect of doping on the band dispersion in the BaFe$_{2(1-x)}$Ru$_{2x}$As$_2$ superconductor, the interaction between adsorbates and polaronic states on the TiO$_2$(110) surface, and the band splitting induced by non-collinear spin fluctuations in EuCd$_2$As$_2$.},\\n%archivePrefix = {arXiv},\\n%arxivId = {2103.09540},\\nauthor = {Dirnberger, David and Kresse, Georg and Franchini, Cesare and Reticcioli, Michele},\\ndoi = {10.1021/acs.jpcc.1c02318},\\n%eprint = {2103.09540},\\nissn = {1932-7447},\\njournal = {The Journal of Physical Chemistry C},\\nnumber = {23},\\npages = {12921--12928},\\ntitle = {{Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions}},\\nurl = {https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02318},\\nvolume = {125},\\nyear = {2021}\\n}\\n\\n%@misc{coverNatRevMat2021,\\n%title = {cover image of Nature Reviews Materials},\\n%author = {Reticcioli, Michele and Franchini, Cesare},\\n%howpublished = {https://www.nature.com/natrevmats/volumes/6/issues/7},\\n%year = 2021\\n%}\\n\\n\",\"author_short\":[\"Dirnberger, D.\",\"Kresse, G.\",\"Franchini, C.\",\"Reticcioli, M.\"],\"key\":\"Dirnberger2021\",\"id\":\"Dirnberger2021\",\"bibbaseid\":\"dirnberger-kresse-franchini-reticcioli-electronicstateunfoldingforplanewavesenergybandsfermisurfacesandspectralfunctions-2021\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02318\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"Polarons are quasiparticles that easily form in polarizable materials due to the coupling of excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in many different ways and have a profound impact on materials properties and functionalities. Polarons have been the testing ground for the development of numerous theories, and their manifestations have been studied by many different experimental probes. This Review provides a map of the enormous amount of data and knowledge accumulated on polaron effects in materials, ranging from early studies and standard treatments to emerging experimental techniques and novel theoretical and computational approaches.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Setvin\"],\"firstnames\":[\"Martin\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Diebold\"],\"firstnames\":[\"Ulrike\"],\"suffixes\":[]}],\"doi\":\"10.1038/s41578-021-00289-w\",\"issn\":\"2058-8437\",\"journal\":\"Nature Reviews Materials\",\"mendeley-groups\":\"REWIEVs\",\"number\":\"7\",\"pages\":\"560–586\",\"title\":\"Polarons in materials\",\"url\":\"http://www.nature.com/articles/s41578-021-00289-w\",\"volume\":\"6\",\"year\":\"2021\",\"bibtex\":\"@article{Franchini2021,\\nabstract = {Polarons are quasiparticles that easily form in polarizable materials due to the coupling of excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in many different ways and have a profound impact on materials properties and functionalities. Polarons have been the testing ground for the development of numerous theories, and their manifestations have been studied by many different experimental probes. This Review provides a map of the enormous amount of data and knowledge accumulated on polaron effects in materials, ranging from early studies and standard treatments to emerging experimental techniques and novel theoretical and computational approaches.},\\nauthor = {Franchini, Cesare and Reticcioli, Michele and Setvin, Martin and Diebold, Ulrike},\\ndoi = {10.1038/s41578-021-00289-w},\\nissn = {2058-8437},\\njournal = {Nature Reviews Materials},\\nmendeley-groups = {REWIEVs},\\nnumber = {7},\\npages = {560--586},\\ntitle = {{Polarons in materials}},\\nurl = {http://www.nature.com/articles/s41578-021-00289-w},\\nvolume = {6},\\nyear = {2021},\\n}\\n\\n\",\"author_short\":[\"Franchini, C.\",\"Reticcioli, M.\",\"Setvin, M.\",\"Diebold, U.\"],\"key\":\"Franchini2021\",\"id\":\"Franchini2021\",\"bibbaseid\":\"franchini-reticcioli-setvin-diebold-polaronsinmaterials-2021\",\"role\":\"author\",\"urls\":{\"Paper\":\"http://www.nature.com/articles/s41578-021-00289-w\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"Growth of two-dimensional metals has eluded materials scientists since the discovery of the atomically thin graphene and other covalently bound 2D materials. Here, we report a two-atom-thick hexagonal copper-gold alloy, grown through thermal evaporation on freestanding graphene and hexagonal boron nitride. The structures are imaged at atomic resolution with scanning transmission electron microscopy and further characterized with spectroscopic techniques. While the 2D structures are stable over months in vacuum, electron irradiation in the microscope provides sufficient energy to cause a phase transformation - atoms are released from their lattice sites with the gold atoms eventually forming face-centered cubic nanoclusters on top of 2D regions during observation. The presence of copper in the alloy enhances sticking of gold to the substrate, which has clear implications for creating atomically thin electrodes for applications utilizing 2D materials. Its practically infinite surface-to-bulk ratio also makes the 2D CuAu particularly interesting for catalysis applications.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Zagler\"],\"firstnames\":[\"Georg\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Mangler\"],\"firstnames\":[\"Clemens\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Scheinecker\"],\"firstnames\":[\"Daniel\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Kotakoski\"],\"firstnames\":[\"Jani\"],\"suffixes\":[]}],\"doi\":\"10.1088/2053-1583/ab9c39\",\"issn\":\"20531583\",\"journal\":\"2D Materials\",\"keywords\":\"2D materials,CuAu,evaporation,grapheme,growth,transmission electron microscopy\",\"number\":\"4\",\"pages\":\"045017\",\"publisher\":\"IOP Publishing\",\"title\":\"CuAu, a hexagonal two-dimensional metal\",\"url\":\"https://creativecommons.org/licences/by/3.0 https://iopscience.iop.org/article/10.1088/2053-1583/ab9c39\",\"volume\":\"7\",\"year\":\"2020\",\"bibtex\":\"@article{Zagler2020,\\nabstract = {Growth of two-dimensional metals has eluded materials scientists since the discovery of the atomically thin graphene and other covalently bound 2D materials. Here, we report a two-atom-thick hexagonal copper-gold alloy, grown through thermal evaporation on freestanding graphene and hexagonal boron nitride. The structures are imaged at atomic resolution with scanning transmission electron microscopy and further characterized with spectroscopic techniques. While the 2D structures are stable over months in vacuum, electron irradiation in the microscope provides sufficient energy to cause a phase transformation - atoms are released from their lattice sites with the gold atoms eventually forming face-centered cubic nanoclusters on top of 2D regions during observation. The presence of copper in the alloy enhances sticking of gold to the substrate, which has clear implications for creating atomically thin electrodes for applications utilizing 2D materials. Its practically infinite surface-to-bulk ratio also makes the 2D CuAu particularly interesting for catalysis applications.},\\nauthor = {Zagler, Georg and Reticcioli, Michele and Mangler, Clemens and Scheinecker, Daniel and Franchini, Cesare and Kotakoski, Jani},\\ndoi = {10.1088/2053-1583/ab9c39},\\nissn = {20531583},\\njournal = {2D Materials},\\nkeywords = {2D materials,CuAu,evaporation,grapheme,growth,transmission electron microscopy},\\nnumber = {4},\\npages = {045017},\\npublisher = {IOP Publishing},\\ntitle = {{CuAu, a hexagonal two-dimensional metal}},\\nurl = {https://creativecommons.org/licences/by/3.0 https://iopscience.iop.org/article/10.1088/2053-1583/ab9c39},\\nvolume = {7},\\nyear = {2020}\\n}\\n\\n\\n\",\"author_short\":[\"Zagler, G.\",\"Reticcioli, M.\",\"Mangler, C.\",\"Scheinecker, D.\",\"Franchini, C.\",\"Kotakoski, J.\"],\"key\":\"Zagler2020\",\"id\":\"Zagler2020\",\"bibbaseid\":\"zagler-reticcioli-mangler-scheinecker-franchini-kotakoski-cuauahexagonaltwodimensionalmetal-2020\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://creativecommons.org/licences/by/3.0 https://iopscience.iop.org/article/10.1088/2053-1583/ab9c39\"},\"keyword\":[\"2D materials\",\"CuAu\",\"evaporation\",\"grapheme\",\"growth\",\"transmission electron microscopy\"],\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"Interaction of molecular oxygen with semiconducting oxide surfaces plays a key role in many technologies. The topic is difficult to approach both by experiment and in theory, mainly due to multiple stable charge states, adsorption configurations, and reaction channels of adsorbed oxygen species. Here we use a combination of noncontact atomic force microscopy (AFM) and density functional theory (DFT) to resolve O2 adsorption on the rutile TiO2(110) surface, which presents a longstanding challenge in the surface chemistry of metal oxides. We show that chemically inert AFM tips terminated by an oxygen adatom provide excellent resolution of both the adsorbed species and the oxygen sublattice of the substrate. Adsorbed O2 molecules can accept either one or two electron polarons from the surface, forming superoxo or peroxo species. The peroxo state is energetically preferred under any conditions relevant for applications. The possibility of nonintrusive imaging allows us to explain behavior related to electron/hole injection from the tip, interaction with UV light, and the effect of thermal annealing.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Sokolović\"],\"firstnames\":[\"Igor\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Čalkovský\"],\"firstnames\":[\"Martin\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Wagner\"],\"firstnames\":[\"Margareta\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Schmid\"],\"firstnames\":[\"Michael\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Diebold\"],\"firstnames\":[\"Ulrike\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Setvín\"],\"firstnames\":[\"Martin\"],\"suffixes\":[]}],\"doi\":\"10.1073/pnas.1922452117\",\"issn\":\"10916490\",\"journal\":\"Proceedings of the National Academy of Sciences of the United States of America\",\"keywords\":\"O2, oxides,TiO2, nc-AFM,Tip functionalization\",\"number\":\"26\",\"pages\":\"14827–14837\",\"pmid\":\"32527857\",\"title\":\"Resolving the adsorption of molecular O$_2$ on the rutile TiO$_2$(110) surface by noncontact atomic force microscopy\",\"url\":\"http://www.pnas.org/lookup/doi/10.1073/pnas.1922452117\",\"volume\":\"117\",\"year\":\"2020\",\"bibtex\":\"@article{Sokolovic2020,\\nabstract = {Interaction of molecular oxygen with semiconducting oxide surfaces plays a key role in many technologies. The topic is difficult to approach both by experiment and in theory, mainly due to multiple stable charge states, adsorption configurations, and reaction channels of adsorbed oxygen species. Here we use a combination of noncontact atomic force microscopy (AFM) and density functional theory (DFT) to resolve O2 adsorption on the rutile TiO2(110) surface, which presents a longstanding challenge in the surface chemistry of metal oxides. We show that chemically inert AFM tips terminated by an oxygen adatom provide excellent resolution of both the adsorbed species and the oxygen sublattice of the substrate. Adsorbed O2 molecules can accept either one or two electron polarons from the surface, forming superoxo or peroxo species. The peroxo state is energetically preferred under any conditions relevant for applications. The possibility of nonintrusive imaging allows us to explain behavior related to electron/hole injection from the tip, interaction with UV light, and the effect of thermal annealing.},\\nauthor = {Sokolovi{\\\\'{c}}, Igor and Reticcioli, Michele and {\\\\v{C}}alkovsk{\\\\'{y}}, Martin and Wagner, Margareta and Schmid, Michael and Franchini, Cesare and Diebold, Ulrike and Setv{\\\\'{i}}n, Martin},\\ndoi = {10.1073/pnas.1922452117},\\nissn = {10916490},\\njournal = {Proceedings of the National Academy of Sciences of the United States of America},\\nkeywords = {O2, oxides,TiO2, nc-AFM,Tip functionalization},\\nnumber = {26},\\npages = {14827--14837},\\npmid = {32527857},\\ntitle = {{Resolving the adsorption of molecular O$_2$ on the rutile TiO$_2$(110) surface by noncontact atomic force microscopy}},\\nurl = {http://www.pnas.org/lookup/doi/10.1073/pnas.1922452117},\\nvolume = {117},\\nyear = {2020}\\n}\\n\\n\\n\",\"author_short\":[\"Sokolović, I.\",\"Reticcioli, M.\",\"Čalkovský, M.\",\"Wagner, M.\",\"Schmid, M.\",\"Franchini, C.\",\"Diebold, U.\",\"Setvín, M.\"],\"key\":\"Sokolovic2020\",\"id\":\"Sokolovic2020\",\"bibbaseid\":\"sokolovi-reticcioli-alkovsk-wagner-schmid-franchini-diebold-setvin-resolvingtheadsorptionofmolecularo2ontherutiletio2110surfacebynoncontactatomicforcemicroscopy-2020\",\"role\":\"author\",\"urls\":{\"Paper\":\"http://www.pnas.org/lookup/doi/10.1073/pnas.1922452117\"},\"keyword\":[\"O2\",\"oxides\",\"TiO2\",\"nc-AFM\",\"Tip functionalization\"],\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"Activator impurities and their distribution in the host lattice play a key role in scintillation phenomena. Here a combination of cross-sectional noncontact atomic force microscopy, x-ray photoelectron spectroscopy, and density-functional theory were used to study the distribution of Eu2+ dopants in a NaI scintillator activated by 3% EuI2. A variety of Eu-based structures were identified in crystals subjected to different postgrowth treatments. Transparent crystals with good scintillation properties contained mainly small precipitates with a cubic crystal structure and a size below 4 nm. Upon annealing, Eu segregated toward the surface, resulting in the formation of an ordered hexagonal overlayer with a EuI2 composition and a pronounced, unidirectional moiré pattern. Crystals with poor optical transparency showed a significant degree of mosaicity and the presence of precipitates. All investigated crystals contained a very low concentration of Eu dopants present as isolated point defects; most of the europium was incorporated in larger structures.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Ulreich\"],\"firstnames\":[\"Manuel\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Boatner\"],\"firstnames\":[\"Lynn\",\"A.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Sokolović\"],\"firstnames\":[\"Igor\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Stoeger\"],\"firstnames\":[\"Berthold\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Poelzleitner\"],\"firstnames\":[\"Flora\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Schmid\"],\"firstnames\":[\"Michael\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Diebold\"],\"firstnames\":[\"Ulrike\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Setvin\"],\"firstnames\":[\"Martin\"],\"suffixes\":[]}],\"doi\":\"10.1103/PhysRevMaterials.3.075004\",\"issn\":\"24759953\",\"journal\":\"Physical Review Materials\",\"number\":\"7\",\"pages\":\"075004\",\"title\":\"Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy\",\"url\":\"https://link.aps.org/doi/10.1103/PhysRevMaterials.3.075004\",\"volume\":\"3\",\"year\":\"2019\",\"bibtex\":\"@article{Ulreich2019,\\nabstract = {Activator impurities and their distribution in the host lattice play a key role in scintillation phenomena. Here a combination of cross-sectional noncontact atomic force microscopy, x-ray photoelectron spectroscopy, and density-functional theory were used to study the distribution of Eu2+ dopants in a NaI scintillator activated by 3% EuI2. A variety of Eu-based structures were identified in crystals subjected to different postgrowth treatments. Transparent crystals with good scintillation properties contained mainly small precipitates with a cubic crystal structure and a size below 4 nm. Upon annealing, Eu segregated toward the surface, resulting in the formation of an ordered hexagonal overlayer with a EuI2 composition and a pronounced, unidirectional moir{\\\\'{e}} pattern. Crystals with poor optical transparency showed a significant degree of mosaicity and the presence of precipitates. All investigated crystals contained a very low concentration of Eu dopants present as isolated point defects; most of the europium was incorporated in larger structures.},\\nauthor = {Ulreich, Manuel and Boatner, Lynn A. and Sokolovi{\\\\'{c}}, Igor and Reticcioli, Michele and Stoeger, Berthold and Poelzleitner, Flora and Franchini, Cesare and Schmid, Michael and Diebold, Ulrike and Setvin, Martin},\\ndoi = {10.1103/PhysRevMaterials.3.075004},\\nissn = {24759953},\\njournal = {Physical Review Materials},\\nnumber = {7},\\npages = {075004},\\ntitle = {{Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy}},\\nurl = {https://link.aps.org/doi/10.1103/PhysRevMaterials.3.075004},\\nvolume = {3},\\nyear = {2019}\\n}\\n\\n\\n\",\"author_short\":[\"Ulreich, M.\",\"Boatner, L. A.\",\"Sokolović, I.\",\"Reticcioli, M.\",\"Stoeger, B.\",\"Poelzleitner, F.\",\"Franchini, C.\",\"Schmid, M.\",\"Diebold, U.\",\"Setvin, M.\"],\"key\":\"Ulreich2019\",\"id\":\"Ulreich2019\",\"bibbaseid\":\"ulreich-boatner-sokolovi-reticcioli-stoeger-poelzleitner-franchini-schmid-etal-defectchemistryofeudopantsinnaiscintillatorsstudiedbyatomicallyresolvedforcemicroscopy-2019\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://link.aps.org/doi/10.1103/PhysRevMaterials.3.075004\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"Weyl fermions as emergent quasiparticles can arise in Weyl semimetals (WSMs) in which the energy bands are nondegenerate, resulting from inversion or time-reversal symmetry breaking. Nevertheless, experimental evidence for magnetically induced WSMs is scarce. Here, using photoemission spectroscopy, we observe that the degeneracy of Bloch bands is already lifted in the paramagnetic phase of EuCd2As2. We attribute this effect to the itinerant electrons experiencing quasi-static and quasi–long-range ferromagnetic fluctuations. Moreover, the spin-nondegenerate band structure harbors a pair of ideal Weyl nodes near the Fermi level. Hence, we show that long-range magnetic order and the spontaneous breaking of time-reversal symmetry are not essential requirements for WSM states in centrosymmetric systems and that WSM states can emerge in a wider range of condensed matter systems than previously thought.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Ma\"],\"firstnames\":[\"J.\",\"Z.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Nie\"],\"firstnames\":[\"S.\",\"M.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Yi\"],\"firstnames\":[\"C.\",\"J.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Jandke\"],\"firstnames\":[\"J.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Shang\"],\"firstnames\":[\"T.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Yao\"],\"firstnames\":[\"M.\",\"Y.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Naamneh\"],\"firstnames\":[\"M.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Yan\"],\"firstnames\":[\"L.\",\"Q.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Sun\"],\"firstnames\":[\"Y.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Chikina\"],\"firstnames\":[\"A.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Strocov\"],\"firstnames\":[\"V.\",\"N.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Medarde\"],\"firstnames\":[\"M.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Song\"],\"firstnames\":[\"M.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Xiong\"],\"firstnames\":[\"Y.\",\"M.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Xu\"],\"firstnames\":[\"G.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Wulfhekel\"],\"firstnames\":[\"W.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Mesot\"],\"firstnames\":[\"J.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"M.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"C.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Mudry\"],\"firstnames\":[\"C.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Müller\"],\"firstnames\":[\"M.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Shi\"],\"firstnames\":[\"Y.\",\"G.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Qian\"],\"firstnames\":[\"T.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Ding\"],\"firstnames\":[\"H.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Shi\"],\"firstnames\":[\"M.\"],\"suffixes\":[]}],\"doi\":\"10.1126/sciadv.aaw4718\",\"issn\":\"23752548\",\"journal\":\"Science Advances\",\"number\":\"7\",\"pages\":\"eaaw4718\",\"pmid\":\"31309151\",\"publisher\":\"American Association for the Advancement of Science\",\"title\":\"Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd$_2$As$_2$\",\"url\":\"https://advances.sciencemag.org/content/5/7/eaaw4718 http://advances.sciencemag.org/lookup/doi/10.1126/sciadv.aaw4718\",\"volume\":\"5\",\"year\":\"2019\",\"bibtex\":\"@article{Maeaaw4718,\\nabstract = {Weyl fermions as emergent quasiparticles can arise in Weyl semimetals (WSMs) in which the energy bands are nondegenerate, resulting from inversion or time-reversal symmetry breaking. Nevertheless, experimental evidence for magnetically induced WSMs is scarce. Here, using photoemission spectroscopy, we observe that the degeneracy of Bloch bands is already lifted in the paramagnetic phase of EuCd2As2. We attribute this effect to the itinerant electrons experiencing quasi-static and quasi–long-range ferromagnetic fluctuations. Moreover, the spin-nondegenerate band structure harbors a pair of ideal Weyl nodes near the Fermi level. Hence, we show that long-range magnetic order and the spontaneous breaking of time-reversal symmetry are not essential requirements for WSM states in centrosymmetric systems and that WSM states can emerge in a wider range of condensed matter systems than previously thought.},\\nauthor = {Ma, J. Z. and Nie, S. M. and Yi, C. J. and Jandke, J. and Shang, T. and Yao, M. Y. and Naamneh, M. and Yan, L. Q. and Sun, Y. and Chikina, A. and Strocov, V. N. and Medarde, M. and Song, M. and Xiong, Y. M. and Xu, G. and Wulfhekel, W. and Mesot, J. and Reticcioli, M. and Franchini, C. and Mudry, C. and M{\\\\\\\"{u}}ller, M. and Shi, Y. G. and Qian, T. and Ding, H. and Shi, M.},\\ndoi = {10.1126/sciadv.aaw4718},\\nissn = {23752548},\\njournal = {Science Advances},\\nnumber = {7},\\npages = {eaaw4718},\\npmid = {31309151},\\npublisher = {American Association for the Advancement of Science},\\ntitle = {{Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd$_2$As$_2$}},\\nurl = {https://advances.sciencemag.org/content/5/7/eaaw4718 http://advances.sciencemag.org/lookup/doi/10.1126/sciadv.aaw4718},\\nvolume = {5},\\nyear = {2019}\\n}\\n\\n\\n\",\"author_short\":[\"Ma, J. Z.\",\"Nie, S. M.\",\"Yi, C. J.\",\"Jandke, J.\",\"Shang, T.\",\"Yao, M. Y.\",\"Naamneh, M.\",\"Yan, L. Q.\",\"Sun, Y.\",\"Chikina, A.\",\"Strocov, V. N.\",\"Medarde, M.\",\"Song, M.\",\"Xiong, Y. M.\",\"Xu, G.\",\"Wulfhekel, W.\",\"Mesot, J.\",\"Reticcioli, M.\",\"Franchini, C.\",\"Mudry, C.\",\"Müller, M.\",\"Shi, Y. G.\",\"Qian, T.\",\"Ding, H.\",\"Shi, M.\"],\"key\":\"Maeaaw4718\",\"id\":\"Maeaaw4718\",\"bibbaseid\":\"ma-nie-yi-jandke-shang-yao-naamneh-yan-etal-spinfluctuationinducedweylsemimetalstateintheparamagneticphaseofeucd2as2-2019\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://advances.sciencemag.org/content/5/7/eaaw4718 http://advances.sciencemag.org/lookup/doi/10.1126/sciadv.aaw4718\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"By means of first principles schemes based on magnetically constrained density functional theory and on the band unfolding technique we study the effect of doping on the conducting behaviour of the Lifshitz magnetic insulator NaOsO3. Electron doping is treated within a supercell approach by replacing sodium with magnesium at different concentrations (MgxNa1-xOsO3, x = 0.125, 0.25, 0.375, 0.5). Undoped NaOsO3 is subjected to a temperaturedriven Lifshitz transition involving a continuous closing of the gap due to longitudinal and rotational spin fluctuations (Kim et al 2016 Phys. Rev. B 94 241113). Here we find that Mg doping suppresses the insulating state, gradually drives the system to a metallic state (via an intermediate bad metal phase) and the transition is accompanied by a progressive lowering of the Os magnetic moment. We inspected the role of longitudinal spin fluctuations by constraining the amplitude of the local Os moments and found that a robust metal state can be achieved below a critical moment. In analogy with the undoped case we conjecture that the decrease of the local moment can be controlled by temperature effects, in accordance with the theory of itinerant electron magnetism.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Dobrovits\"],\"firstnames\":[\"Sabine\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Kim\"],\"firstnames\":[\"Bongjae\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Toschi\"],\"firstnames\":[\"Alessandro\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Khmelevskyi\"],\"firstnames\":[\"Sergii\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]}],\"doi\":\"10.1088/1361-648X/ab0dc4\",\"issn\":\"1361648X\",\"journal\":\"Journal of Physics Condensed Matter\",\"keywords\":\"5d,DFT,Itinerant,Lifshitz,Magnetism,Metal to insulator transition,Oxides\",\"number\":\"24\",\"pages\":\"244002\",\"pmid\":\"30844783\",\"publisher\":\"IOP Publishing\",\"title\":\"Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO$_3$\",\"url\":\"http://stacks.iop.org/0953-8984/31/i=24/a=244002?key=crossref.4f6ba2b289db5a0da95a1ae95ea958b5\",\"volume\":\"21\",\"year\":\"2019\",\"bibtex\":\"@article{Dobrovits2019,\\nabstract = {By means of first principles schemes based on magnetically constrained density functional theory and on the band unfolding technique we study the effect of doping on the conducting behaviour of the Lifshitz magnetic insulator NaOsO3. Electron doping is treated within a supercell approach by replacing sodium with magnesium at different concentrations (MgxNa1-xOsO3, x = 0.125, 0.25, 0.375, 0.5). Undoped NaOsO3 is subjected to a temperaturedriven Lifshitz transition involving a continuous closing of the gap due to longitudinal and rotational spin fluctuations (Kim et al 2016 Phys. Rev. B 94 241113). Here we find that Mg doping suppresses the insulating state, gradually drives the system to a metallic state (via an intermediate bad metal phase) and the transition is accompanied by a progressive lowering of the Os magnetic moment. We inspected the role of longitudinal spin fluctuations by constraining the amplitude of the local Os moments and found that a robust metal state can be achieved below a critical moment. In analogy with the undoped case we conjecture that the decrease of the local moment can be controlled by temperature effects, in accordance with the theory of itinerant electron magnetism.},\\n%archivePrefix = {arXiv},\\n%arxivId = {1901.00803},\\nauthor = {Dobrovits, Sabine and Kim, Bongjae and Reticcioli, Michele and Toschi, Alessandro and Khmelevskyi, Sergii and Franchini, Cesare},\\ndoi = {10.1088/1361-648X/ab0dc4},\\n%eprint = {1901.00803},\\nissn = {1361648X},\\njournal = {Journal of Physics Condensed Matter},\\nkeywords = {5d,DFT,Itinerant,Lifshitz,Magnetism,Metal to insulator transition,Oxides},\\nnumber = {24},\\npages = {244002},\\npmid = {30844783},\\npublisher = {IOP Publishing},\\ntitle = {{Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO$_3$}},\\nurl = {http://stacks.iop.org/0953-8984/31/i=24/a=244002?key=crossref.4f6ba2b289db5a0da95a1ae95ea958b5},\\nvolume = {21},\\nyear = {2019}\\n}\\n\\n\\n\",\"author_short\":[\"Dobrovits, S.\",\"Kim, B.\",\"Reticcioli, M.\",\"Toschi, A.\",\"Khmelevskyi, S.\",\"Franchini, C.\"],\"key\":\"Dobrovits2019\",\"id\":\"Dobrovits2019\",\"bibbaseid\":\"dobrovits-kim-reticcioli-toschi-khmelevskyi-franchini-dopinginducedinsulatormetaltransitioninthelifshitzmagneticinsulatornaoso3-2019\",\"role\":\"author\",\"urls\":{\"Paper\":\"http://stacks.iop.org/0953-8984/31/i=24/a=244002?key=crossref.4f6ba2b289db5a0da95a1ae95ea958b5\"},\"keyword\":[\"5d\",\"DFT\",\"Itinerant\",\"Lifshitz\",\"Magnetism\",\"Metal to insulator transition\",\"Oxides\"],\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"incollection\",\"type\":\"incollection\",\"abstract\":\"The formation of polarons is a pervasive phenomenon in transition metal oxide compounds, with a strong impact on the physical properties and functionali- ties of the hosting materials. In its original formulation the polaron problem consid- ers a single charge carrier in a polar crystal interacting with its surrounding lattice. Depending on the spatial extension of the polaron quasiparticle, originating from the coupling between the excess charge and the phonon field, one speaks of small or large polarons. This chapter discusses the modeling of small polarons in real ma- terials, with a particular focus on the archetypal polaron material TiO$_2$. After an introductory part, surveying the fundamental theoretical and experimental aspects of the physics of polarons, the chapter examines how to model small polarons us- ing first principles schemes in order to predict, understand and interpret a variety of polaron properties in bulk phases and surfaces. Following the spirit of this hand- book, different types of computational procedures and prescriptions are presented with specific instructions on the setup required to model polaron effects.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Diebold\"],\"firstnames\":[\"Ulrike\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Kresse\"],\"firstnames\":[\"Georg\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]}],\"booktitle\":\"Handbook of Materials Modeling\",\"doi\":\"10.1007/978-3-319-50257-1\",\"pages\":\"1–39\",\"publisher\":\"Springer International Publishing\",\"title\":\"Small Polarons in Transition Metal Oxides\",\"url\":\"http://link.springer.com/10.1007/978-3-319-50257-1_52-1\",\"year\":\"2019\",\"bibtex\":\"@incollection{Reticcioli2019b,\\nabstract = {The formation of polarons is a pervasive phenomenon in transition metal oxide compounds, with a strong impact on the physical properties and functionali- ties of the hosting materials. In its original formulation the polaron problem consid- ers a single charge carrier in a polar crystal interacting with its surrounding lattice. Depending on the spatial extension of the polaron quasiparticle, originating from the coupling between the excess charge and the phonon field, one speaks of small or large polarons. This chapter discusses the modeling of small polarons in real ma- terials, with a particular focus on the archetypal polaron material TiO$_2$. After an introductory part, surveying the fundamental theoretical and experimental aspects of the physics of polarons, the chapter examines how to model small polarons us- ing first principles schemes in order to predict, understand and interpret a variety of polaron properties in bulk phases and surfaces. Following the spirit of this hand- book, different types of computational procedures and prescriptions are presented with specific instructions on the setup required to model polaron effects.},\\nauthor = {Reticcioli, Michele and Diebold, Ulrike and Kresse, Georg and Franchini, Cesare},\\nbooktitle = {Handbook of Materials Modeling},\\ndoi = {10.1007/978-3-319-50257-1},\\npages = {1--39},\\npublisher = {Springer International Publishing},\\ntitle = {{Small Polarons in Transition Metal Oxides}},\\nurl = {http://link.springer.com/10.1007/978-3-319-50257-1_52-1},\\nyear = {2019}\\n}\\n\\n\\n\",\"author_short\":[\"Reticcioli, M.\",\"Diebold, U.\",\"Kresse, G.\",\"Franchini, C.\"],\"key\":\"Reticcioli2019b\",\"id\":\"Reticcioli2019b\",\"bibbaseid\":\"reticcioli-diebold-kresse-franchini-smallpolaronsintransitionmetaloxides-2019\",\"role\":\"author\",\"urls\":{\"Paper\":\"http://link.springer.com/10.1007/978-3-319-50257-1_52-1\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"Polaron formation plays a major role in determining the structural, electrical, and chemical properties of ionic crystals. Using a combination of first-principles calculations, scanning tunneling microscopy, and atomic force microscopy, we analyze the interaction of polarons with CO molecules adsorbed on the reduced rutile TiO2(110) surface. Adsorbed CO shows attractive coupling with polarons in the surface layer, and repulsive interaction with polarons in the subsurface layer. As a result, CO adsorption depends on the reduction state of the sample. For slightly reduced surfaces, many adsorption configurations with comparable adsorption energies exist and polarons reside in the subsurface layer. At strongly reduced surfaces, two adsorption configurations dominate: either inside an oxygen vacancy, or at surface Ti5c sites, coupled with a surface polaron. Similar conclusions are predicted for TiO2(110) surfaces containing near-surface Ti interstitials. These results show that polarons are of primary importance for understanding the performance of polar semiconductors and transition metal oxides in catalysis and energy-related applications.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Sokolović\"],\"firstnames\":[\"Igor\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Schmid\"],\"firstnames\":[\"Michael\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Diebold\"],\"firstnames\":[\"Ulrike\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Setvin\"],\"firstnames\":[\"Martin\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]}],\"doi\":\"10.1103/PhysRevLett.122.016805\",\"issn\":\"0031-9007\",\"journal\":\"Physical Review Letters\",\"number\":\"1\",\"pages\":\"016805\",\"pmid\":\"31012645\",\"publisher\":\"American Physical Society\",\"title\":\"Interplay between Adsorbates and Polarons: CO on Rutile TiO$_2$(110)\",\"url\":\"https://link.aps.org/doi/10.1103/PhysRevLett.122.016805\",\"volume\":\"122\",\"year\":\"2019\",\"bibtex\":\"@article{Reticcioli2019c,\\nabstract = {Polaron formation plays a major role in determining the structural, electrical, and chemical properties of ionic crystals. Using a combination of first-principles calculations, scanning tunneling microscopy, and atomic force microscopy, we analyze the interaction of polarons with CO molecules adsorbed on the reduced rutile TiO2(110) surface. Adsorbed CO shows attractive coupling with polarons in the surface layer, and repulsive interaction with polarons in the subsurface layer. As a result, CO adsorption depends on the reduction state of the sample. For slightly reduced surfaces, many adsorption configurations with comparable adsorption energies exist and polarons reside in the subsurface layer. At strongly reduced surfaces, two adsorption configurations dominate: either inside an oxygen vacancy, or at surface Ti5c sites, coupled with a surface polaron. Similar conclusions are predicted for TiO2(110) surfaces containing near-surface Ti interstitials. These results show that polarons are of primary importance for understanding the performance of polar semiconductors and transition metal oxides in catalysis and energy-related applications.},\\n%archivePrefix = {arXiv},\\n%arxivId = {1807.05859},\\nauthor = {Reticcioli, Michele and Sokolovi{\\\\'{c}}, Igor and Schmid, Michael and Diebold, Ulrike and Setvin, Martin and Franchini, Cesare},\\ndoi = {10.1103/PhysRevLett.122.016805},\\n%eprint = {1807.05859},\\nissn = {0031-9007},\\njournal = {Physical Review Letters},\\nnumber = {1},\\npages = {016805},\\npmid = {31012645},\\npublisher = {American Physical Society},\\ntitle = {{Interplay between Adsorbates and Polarons: CO on Rutile TiO$_2$(110)}},\\nurl = {https://link.aps.org/doi/10.1103/PhysRevLett.122.016805},\\nvolume = {122},\\nyear = {2019}\\n}\\n\\n\\n\",\"author_short\":[\"Reticcioli, M.\",\"Sokolović, I.\",\"Schmid, M.\",\"Diebold, U.\",\"Setvin, M.\",\"Franchini, C.\"],\"key\":\"Reticcioli2019c\",\"id\":\"Reticcioli2019c\",\"bibbaseid\":\"reticcioli-sokolovi-schmid-diebold-setvin-franchini-interplaybetweenadsorbatesandpolaronscoonrutiletio2110-2019\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://link.aps.org/doi/10.1103/PhysRevLett.122.016805\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"phdthesis\",\"type\":\"phdthesis\",\"abstract\":\"The formation of polarons, i.e., charge carriers (electrons or holes) coupled with the lattice vibrations, is a pervasive phenomenon on transition-metal oxide surfaces, with a strong impact on the physical properties and functionalities of the hosting materials. This doctoral project focuses on rutile TiO$_2$(110), a prototypical oxide surface, prone to form strongly localized (so called small) electron polarons. By performing a systematic analysis in the density-functional theory framework, supported by surface sensitive experiments, the fundamental polaronic properties are described in detail, clarifying the role of polarons in interesting applications. The polaron formation turns out to be more favorable on specific titanium sites on the subsurface layer, due to the local electrostatic potential and lattice flexibility. Positively charged intrinsic impurities, such as oxygen vacancies and titanium interstitials, exert an attractive interaction on the (negatively charged) polarons. As a consequence, polarons tend to populate sites in the proximity of these defects, maintaining, however, their intrinsic mobility, even at low temperature. The polaron-polaron repulsion appears to be very strong, especially at short distances. This repulsive interaction undermines the stability of the surface, ultimately driving structural reconstructions. In addition, polarons influence significantly the chemical reactivity of the hosting material, as investigated for the CO adsorption. In fact, molecules adsorbing on a polaronic site are strongly bound to the surface, due to a partial transfer of the polaron charge towards the adsorbate. These findings clarify long standing issues concerning oxide surfaces, which are key in established and emerging technologies; moreover, the adopted techniques and physical interpretations set the route for further investigations on other interesting phenomena and applications connected to polarons, such as electron transport, optical absorption, thermoelectricity, magnetoresistance, and high temperature superconductivity.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]}],\"booktitle\":\"University of VIenna, Faculty of Physics\",\"doi\":\"10.25365/thesis.55953\",\"keywords\":\"DFT,oxides,polarons,surface\",\"pages\":\"1–200\",\"school\":\"University of VIenna\",\"title\":\"Polarons on transition-metal oxide surfaces\",\"url\":\"https://othes.univie.ac.at/55953/\",\"year\":\"2018\",\"bibtex\":\"@phdthesis{Reticcioli2018,\\nabstract = {The formation of polarons, i.e., charge carriers (electrons or holes) coupled with the lattice vibrations, is a pervasive phenomenon on transition-metal oxide surfaces, with a strong impact on the physical properties and functionalities of the hosting materials.\\nThis doctoral project focuses on rutile TiO$_2$(110), a prototypical oxide surface, prone to form strongly localized (so called small) electron polarons.\\nBy performing a systematic analysis in the density-functional theory framework, supported by surface sensitive experiments, the fundamental polaronic properties are described in detail, clarifying the role of polarons in interesting applications.\\nThe polaron formation turns out to be more favorable on specific titanium sites on the subsurface layer, due to the local electrostatic potential and lattice flexibility.\\nPositively charged intrinsic impurities, such as oxygen vacancies and titanium interstitials, exert an attractive interaction on the (negatively charged) polarons.\\nAs a consequence, polarons tend to populate sites in the proximity of these defects, maintaining, however, their intrinsic mobility, even at low temperature.\\nThe polaron-polaron repulsion appears to be very strong, especially at short distances.\\nThis repulsive interaction undermines the stability of the surface, ultimately driving structural reconstructions.\\nIn addition, polarons influence significantly the chemical reactivity of the hosting material, as investigated for the CO adsorption.\\nIn fact, molecules adsorbing on a polaronic site are strongly bound to the surface, due to a partial transfer of the polaron charge towards the adsorbate.\\nThese findings clarify long standing issues concerning oxide surfaces, which are key in established and emerging technologies;\\nmoreover, the adopted techniques and physical interpretations set the route for further investigations on other interesting phenomena and applications connected to polarons, such as electron transport, optical absorption, thermoelectricity, magnetoresistance, and high temperature superconductivity.},\\nauthor = {Reticcioli, Michele and Franchini, Cesare},\\nbooktitle = {University of VIenna, Faculty of Physics},\\ndoi = {10.25365/thesis.55953},\\nkeywords = {DFT,oxides,polarons,surface},\\npages = {1--200},\\nschool = {University of VIenna},\\ntitle = {{Polarons on transition-metal oxide surfaces}},\\nurl = {https://othes.univie.ac.at/55953/},\\nyear = {2018}\\n}\\n\\n\",\"author_short\":[\"Reticcioli, M.\",\"Franchini, C.\"],\"key\":\"Reticcioli2018\",\"id\":\"Reticcioli2018\",\"bibbaseid\":\"reticcioli-franchini-polaronsontransitionmetaloxidesurfaces-2018\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://othes.univie.ac.at/55953/\"},\"keyword\":[\"DFT\",\"oxides\",\"polarons\",\"surface\"],\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"Charge trapping and the formation of polarons is a pervasive phenomenon in transition-metal oxide compounds, in particular at the surface, affecting fundamental physical properties and functionalities of the hosting materials. Here we investigate via first-principles techniques the formation and dynamics of small polarons on the reduced surface of titanium dioxide, an archetypal system for polarons, for a wide range of oxygen vacancy concentrations. We report how the essential features of polarons can be adequately accounted for in terms of a few quantities: the local structural and chemical environment, the attractive interaction between negatively charged polarons and positively charged oxygen vacancies, and the spin-dependent polaron-polaron Coulomb repulsion. We combined molecular-dynamics simulations on realistic samples derived from experimental observations with simplified static models, aiming to disentangle the various variables at play. We find that depending on the specific trapping site, different types of polarons can be formed, with distinct orbital symmetries and a different degree of localization and structural distortion. The energetically most stable polaron site is the subsurface Ti atom below the undercoordinated surface Ti atom, due to a small energy cost to distort the lattice and a suitable electrostatic potential. Polaron-polaron repulsion and polaron-vacancy attraction determine the spatial distribution of polarons as well as the energy of the polaronic in-gap state. In the range of experimentally reachable oxygen vacancy concentrations, the calculated data are in excellent agreement with observations, thus validating the overall interpretation.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Setvin\"],\"firstnames\":[\"Martin\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Schmid\"],\"firstnames\":[\"Michael\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Diebold\"],\"firstnames\":[\"Ulrike\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]}],\"doi\":\"10.1103/PhysRevB.98.045306\",\"issn\":\"24699969\",\"journal\":\"Physical Review B\",\"keywords\":\"doi:10.1103/PhysRevB.98.045306 url:https://doi.org\",\"number\":\"4\",\"pages\":\"045306\",\"publisher\":\"American Physical Society\",\"title\":\"Formation and dynamics of small polarons on the rutile TiO$_2$(110) surface\",\"url\":\"https://link.aps.org/doi/10.1103/PhysRevB.98.045306 http://arxiv.org/abs/1805.01849\",\"volume\":\"98\",\"year\":\"2018\",\"bibtex\":\"@article{Reticcioli2018a,\\nabstract = {Charge trapping and the formation of polarons is a pervasive phenomenon in transition-metal oxide compounds, in particular at the surface, affecting fundamental physical properties and functionalities of the hosting materials. Here we investigate via first-principles techniques the formation and dynamics of small polarons on the reduced surface of titanium dioxide, an archetypal system for polarons, for a wide range of oxygen vacancy concentrations. We report how the essential features of polarons can be adequately accounted for in terms of a few quantities: the local structural and chemical environment, the attractive interaction between negatively charged polarons and positively charged oxygen vacancies, and the spin-dependent polaron-polaron Coulomb repulsion. We combined molecular-dynamics simulations on realistic samples derived from experimental observations with simplified static models, aiming to disentangle the various variables at play. We find that depending on the specific trapping site, different types of polarons can be formed, with distinct orbital symmetries and a different degree of localization and structural distortion. The energetically most stable polaron site is the subsurface Ti atom below the undercoordinated surface Ti atom, due to a small energy cost to distort the lattice and a suitable electrostatic potential. Polaron-polaron repulsion and polaron-vacancy attraction determine the spatial distribution of polarons as well as the energy of the polaronic in-gap state. In the range of experimentally reachable oxygen vacancy concentrations, the calculated data are in excellent agreement with observations, thus validating the overall interpretation.},\\n%archivePrefix = {arXiv},\\n%arxivId = {1805.01849},\\nauthor = {Reticcioli, Michele and Setvin, Martin and Schmid, Michael and Diebold, Ulrike and Franchini, Cesare},\\ndoi = {10.1103/PhysRevB.98.045306},\\n%eprint = {1805.01849},\\nissn = {24699969},\\njournal = {Physical Review B},\\nkeywords = {doi:10.1103/PhysRevB.98.045306 url:https://doi.org},\\nnumber = {4},\\npages = {045306},\\npublisher = {American Physical Society},\\ntitle = {{Formation and dynamics of small polarons on the rutile TiO$_2$(110) surface}},\\nurl = {https://link.aps.org/doi/10.1103/PhysRevB.98.045306 http://arxiv.org/abs/1805.01849},\\nvolume = {98},\\nyear = {2018}\\n}\\n\\n\\n\\n\",\"author_short\":[\"Reticcioli, M.\",\"Setvin, M.\",\"Schmid, M.\",\"Diebold, U.\",\"Franchini, C.\"],\"key\":\"Reticcioli2018a\",\"id\":\"Reticcioli2018a\",\"bibbaseid\":\"reticcioli-setvin-schmid-diebold-franchini-formationanddynamicsofsmallpolaronsontherutiletio2110surface-2018\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://link.aps.org/doi/10.1103/PhysRevB.98.045306 http://arxiv.org/abs/1805.01849\"},\"keyword\":[\"doi:10.1103/PhysRevB.98.045306 url:https://doi.org\"],\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"The stacking of alternating charged planes in ionic crystals creates a diverging electrostatic energy—a “polar catastrophe”—that must be compensated at the surface. We used scanning probe microscopies and density functional theory to study compensation mechanisms at the perovskite potassium tantalate (KTaO$_3$) (001) surface as increasing degrees of freedom were enabled. The as-cleaved surface in vacuum is frozen in place but immediately responds with an insulator-to-metal transition and possibly ferroelectric lattice distortions. Annealing in vacuum allows the formation of isolated oxygen vacancies, followed by a complete rearrangement of the top layers into an ordered pattern of KO and TaO2 stripes. The optimal solution is found after exposure to water vapor through the formation of a hydroxylated overlayer with ideal geometry and charge.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Setvin\"],\"firstnames\":[\"Martin\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Poelzleitner\"],\"firstnames\":[\"Flora\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Hulva\"],\"firstnames\":[\"Jan\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Schmid\"],\"firstnames\":[\"Michael\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Boatner\"],\"firstnames\":[\"Lynn\",\"A.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Diebold\"],\"firstnames\":[\"Ulrike\"],\"suffixes\":[]}],\"doi\":\"10.1126/science.aar2287\",\"issn\":\"10959203\",\"journal\":\"Science\",\"month\":\"feb\",\"number\":\"6375\",\"pages\":\"572–575\",\"pmid\":\"29420289\",\"title\":\"Polarity compensation mechanisms on the perovskite surface KTaO$_3$(001)\",\"url\":\"http://www.sciencemag.org/lookup/doi/10.1126/science.aar2287\",\"volume\":\"359\",\"year\":\"2018\",\"bibtex\":\"@article{Setvin2018a,\\nabstract = {The stacking of alternating charged planes in ionic crystals creates a diverging electrostatic energy—a “polar catastrophe”—that must be compensated at the surface. We used scanning probe microscopies and density functional theory to study compensation mechanisms at the perovskite potassium tantalate (KTaO$_3$) (001) surface as increasing degrees of freedom were enabled. The as-cleaved surface in vacuum is frozen in place but immediately responds with an insulator-to-metal transition and possibly ferroelectric lattice distortions. Annealing in vacuum allows the formation of isolated oxygen vacancies, followed by a complete rearrangement of the top layers into an ordered pattern of KO and TaO2 stripes. The optimal solution is found after exposure to water vapor through the formation of a hydroxylated overlayer with ideal geometry and charge.},\\nauthor = {Setvin, Martin and Reticcioli, Michele and Poelzleitner, Flora and Hulva, Jan and Schmid, Michael and Boatner, Lynn A. and Franchini, Cesare and Diebold, Ulrike},\\ndoi = {10.1126/science.aar2287},\\nissn = {10959203},\\njournal = {Science},\\nmonth = {feb},\\nnumber = {6375},\\npages = {572--575},\\npmid = {29420289},\\ntitle = {{Polarity compensation mechanisms on the perovskite surface KTaO$_3$(001)}},\\nurl = {http://www.sciencemag.org/lookup/doi/10.1126/science.aar2287},\\nvolume = {359},\\nyear = {2018}\\n}\\n\\n\\n%@article{Pacchioni2017,\\n%author = {Pacchioni, Giulia},\\n%doi = {10.1038/natrevmats.2017.71},\\n%issn = {2058-8437},\\n%journal = {Nature Reviews Materials},\\n%month = {oct},\\n%pages = {17071},\\n%publisher = {Macmillan Publishers Limited},\\n%title = {{Surface reconstructions: Polaron bricklayers at work}},\\n%url = {http://dx.doi.org/10.1038/natrevmats.2017.71 http://www.nature.com/articles/natrevmats201771 http://rdcu.be/wPGl},\\n%volume = {2},\\n%year = {2017}\\n%}\\n\\n\\n\",\"author_short\":[\"Setvin, M.\",\"Reticcioli, M.\",\"Poelzleitner, F.\",\"Hulva, J.\",\"Schmid, M.\",\"Boatner, L. A.\",\"Franchini, C.\",\"Diebold, U.\"],\"key\":\"Setvin2018a\",\"id\":\"Setvin2018a\",\"bibbaseid\":\"setvin-reticcioli-poelzleitner-hulva-schmid-boatner-franchini-diebold-polaritycompensationmechanismsontheperovskitesurfacektao3001-2018\",\"role\":\"author\",\"urls\":{\"Paper\":\"http://www.sciencemag.org/lookup/doi/10.1126/science.aar2287\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":3,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"Geometric and electronic surface reconstructions determine the physical and chemical properties of surfaces and, consequently, their functionality in applications. The reconstruction of a surface minimizes its surface free energy in otherwise thermodynamically unstable situations, typically caused by dangling bonds, lattice stress, or a divergent surface potential, and it is achieved by a cooperative modification of the atomic and electronic structure. Here, we combined first-principles calculations and surface techniques (scanning tunneling microscopy, non-contact atomic force microscopy, scanning tunneling spectroscopy) to report that the repulsion between negatively charged polaronic quasiparticles, formed by the interaction between excess electrons and the lattice phonon field, plays a key role in surface reconstructions. As a paradigmatic example, we explain the (1$×$1) to (1$×$2) transition in rutile TiO$_2$(110).\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Setvin\"],\"firstnames\":[\"Martin\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Hao\"],\"firstnames\":[\"Xianfeng\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Flauger\"],\"firstnames\":[\"Peter\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Kresse\"],\"firstnames\":[\"Georg\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Schmid\"],\"firstnames\":[\"Michael\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Diebold\"],\"firstnames\":[\"Ulrike\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]}],\"doi\":\"10.1103/PhysRevX.7.031053\",\"issn\":\"21603308\",\"journal\":\"Physical Review X\",\"month\":\"sep\",\"number\":\"3\",\"pages\":\"031053\",\"title\":\"Polaron-driven surface reconstructions\",\"url\":\"https://link.aps.org/doi/10.1103/PhysRevX.7.031053\",\"volume\":\"7\",\"year\":\"2017\",\"bibtex\":\"@article{Reticcioli2017d,\\nabstract = {Geometric and electronic surface reconstructions determine the physical and chemical properties of surfaces and, consequently, their functionality in applications. The reconstruction of a surface minimizes its surface free energy in otherwise thermodynamically unstable situations, typically caused by dangling bonds, lattice stress, or a divergent surface potential, and it is achieved by a cooperative modification of the atomic and electronic structure. Here, we combined first-principles calculations and surface techniques (scanning tunneling microscopy, non-contact atomic force microscopy, scanning tunneling spectroscopy) to report that the repulsion between negatively charged polaronic quasiparticles, formed by the interaction between excess electrons and the lattice phonon field, plays a key role in surface reconstructions. As a paradigmatic example, we explain the (1$\\\\times$1) to (1$\\\\times$2) transition in rutile TiO$_2$(110).},\\nauthor = {Reticcioli, Michele and Setvin, Martin and Hao, Xianfeng and Flauger, Peter and Kresse, Georg and Schmid, Michael and Diebold, Ulrike and Franchini, Cesare},\\ndoi = {10.1103/PhysRevX.7.031053},\\nissn = {21603308},\\njournal = {Physical Review X},\\nmonth = {sep},\\nnumber = {3},\\npages = {031053},\\ntitle = {{Polaron-driven surface reconstructions}},\\nurl = {https://link.aps.org/doi/10.1103/PhysRevX.7.031053},\\nvolume = {7},\\nyear = {2017}\\n}\\n\\n\\n\\n\",\"author_short\":[\"Reticcioli, M.\",\"Setvin, M.\",\"Hao, X.\",\"Flauger, P.\",\"Kresse, G.\",\"Schmid, M.\",\"Diebold, U.\",\"Franchini, C.\"],\"key\":\"Reticcioli2017d\",\"id\":\"Reticcioli2017d\",\"bibbaseid\":\"reticcioli-setvin-hao-flauger-kresse-schmid-diebold-franchini-polarondrivensurfacereconstructions-2017\",\"role\":\"author\",\"urls\":{\"Paper\":\"https://link.aps.org/doi/10.1103/PhysRevX.7.031053\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"We present an ab initio study of Ru substitution in two different compounds, BaFe$_2$As$_2$ and LaFeAsO, pure and F doped. Despite the many similarities among them, Ru substitution has very different effects on these compounds. By means of an unfolding technique, which allows us to trace back the electronic states into the primitive cell of the pure compounds, we are able to disentangle the effects brought by the local structural deformations and by the impurity potential to the states at the Fermi level. Our results are compared with available experiments and show (i) satisfying agreement of the calculated electronic properties with experiments, confirming the presence of a magnetic order on a short-range scale, and (ii) Fermi surfaces strongly dependent on the internal structural parameters, more than on the impurity potential. These results enter a widely discussed field in the literature and provide a better understanding of the role of Ru in iron pnictides: although isovalent to Fe, the Ru-Fe substitution leads to changes in the band structure at the Fermi level mainly related to local structural modifications.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"M.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Profeta\"],\"firstnames\":[\"G.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"C.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Continenza\"],\"firstnames\":[\"A.\"],\"suffixes\":[]}],\"doi\":\"10.1103/PhysRevB.95.214510\",\"issn\":\"24699969\",\"journal\":\"Physical Review B\",\"number\":\"21\",\"pages\":\"214510\",\"title\":\"Ru doping in iron-based pnictides: The \\\"unfolded\\\" dominant role of structural effects for superconductivity\",\"url\":\"http://link.aps.org/doi/10.1103/PhysRevB.95.214510\",\"volume\":\"95\",\"year\":\"2017\",\"bibtex\":\"@article{Reticcioli2017b,\\nabstract = {We present an ab initio study of Ru substitution in two different compounds, BaFe$_2$As$_2$ and LaFeAsO, pure and F doped. Despite the many similarities among them, Ru substitution has very different effects on these compounds. By means of an unfolding technique, which allows us to trace back the electronic states into the primitive cell of the pure compounds, we are able to disentangle the effects brought by the local structural deformations and by the impurity potential to the states at the Fermi level. Our results are compared with available experiments and show (i) satisfying agreement of the calculated electronic properties with experiments, confirming the presence of a magnetic order on a short-range scale, and (ii) Fermi surfaces strongly dependent on the internal structural parameters, more than on the impurity potential. These results enter a widely discussed field in the literature and provide a better understanding of the role of Ru in iron pnictides: although isovalent to Fe, the Ru-Fe substitution leads to changes in the band structure at the Fermi level mainly related to local structural modifications.},\\n%archivePrefix = {arXiv},\\n%arxivId = {1701.02498},\\nauthor = {Reticcioli, M. and Profeta, G. and Franchini, C. and Continenza, A.},\\ndoi = {10.1103/PhysRevB.95.214510},\\n%eprint = {1701.02498},\\nissn = {24699969},\\njournal = {Physical Review B},\\nnumber = {21},\\npages = {214510},\\ntitle = {{Ru doping in iron-based pnictides: The \\\"unfolded\\\" dominant role of structural effects for superconductivity}},\\nurl = {http://link.aps.org/doi/10.1103/PhysRevB.95.214510},\\nvolume = {95},\\nyear = {2017}\\n}\\n\\n\\n\\n\",\"author_short\":[\"Reticcioli, M.\",\"Profeta, G.\",\"Franchini, C.\",\"Continenza, A.\"],\"key\":\"Reticcioli2017b\",\"id\":\"Reticcioli2017b\",\"bibbaseid\":\"reticcioli-profeta-franchini-continenza-rudopinginironbasedpnictidestheunfoldeddominantroleofstructuraleffectsforsuperconductivity-2017\",\"role\":\"author\",\"urls\":{\"Paper\":\"http://link.aps.org/doi/10.1103/PhysRevB.95.214510\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"The use of lattice cells in real space that are arbitrarily larger than the primitive one, is nowadays more and more often required by ab initio calculations to study disorder, vacancy or doping effects in real materials. This leads, however, to complex band structures which are hard to interpret. Therefore an unfolding procedure is sought for in order to obtain useful data, directly comparable with experimental results, such as angle-resolved photoemission spectroscopy measurements. Here, we present an extension of the unfolding procedure recently implemented in the VASP code, which includes a projection scheme that leads to a full reconstruction of the primitive space. As a test case, we apply this newly implemented scheme to the Ru-doped BaFe$_2$As$_2$ superconducting compound. The results provide a clear description of the effective electronic band structure in the conventional Brillouin zone, highlighting the crucial role played by doping in this compound.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"M.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Profeta\"],\"firstnames\":[\"G.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"C.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Continenza\"],\"firstnames\":[\"A.\"],\"suffixes\":[]}],\"doi\":\"10.1088/1742-6596/689/1/012027\",\"issn\":\"17426596\",\"journal\":\"Journal of Physics: Conference Series\",\"number\":\"1\",\"pages\":\"012027\",\"title\":\"Effective band structure of Ru-doped BaFe$_2$As$_2$\",\"url\":\"http://stacks.iop.org/1742-6596/689/i=1/a=012027?key=crossref.b8860a0b55aa23ea7909259273a350ae\",\"volume\":\"689\",\"year\":\"2016\",\"bibtex\":\"@article{Reticcioli2016a,\\nabstract = {The use of lattice cells in real space that are arbitrarily larger than the primitive one, is nowadays more and more often required by ab initio calculations to study disorder, vacancy or doping effects in real materials. This leads, however, to complex band structures which are hard to interpret. Therefore an unfolding procedure is sought for in order to obtain useful data, directly comparable with experimental results, such as angle-resolved photoemission spectroscopy measurements. Here, we present an extension of the unfolding procedure recently implemented in the VASP code, which includes a projection scheme that leads to a full reconstruction of the primitive space. As a test case, we apply this newly implemented scheme to the Ru-doped BaFe$_2$As$_2$ superconducting compound. The results provide a clear description of the effective electronic band structure in the conventional Brillouin zone, highlighting the crucial role played by doping in this compound.},\\nauthor = {Reticcioli, M. and Profeta, G. and Franchini, C. and Continenza, A.},\\ndoi = {10.1088/1742-6596/689/1/012027},\\nissn = {17426596},\\njournal = {Journal of Physics: Conference Series},\\nnumber = {1},\\npages = {012027},\\ntitle = {{Effective band structure of Ru-doped BaFe$_2$As$_2$}},\\nurl = {http://stacks.iop.org/1742-6596/689/i=1/a=012027?key=crossref.b8860a0b55aa23ea7909259273a350ae},\\nvolume = {689},\\nyear = {2016}\\n}\\n\\n\\t\\n\",\"author_short\":[\"Reticcioli, M.\",\"Profeta, G.\",\"Franchini, C.\",\"Continenza, A.\"],\"key\":\"Reticcioli2016a\",\"id\":\"Reticcioli2016a\",\"bibbaseid\":\"reticcioli-profeta-franchini-continenza-effectivebandstructureofrudopedbafe2as2-2016\",\"role\":\"author\",\"urls\":{\"Paper\":\"http://stacks.iop.org/1742-6596/689/i=1/a=012027?key=crossref.b8860a0b55aa23ea7909259273a350ae\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"},{\"bibtype\":\"article\",\"type\":\"article\",\"abstract\":\"We study the effects of dilute La and Rh substitutional doping on the electronic structure of the relativistic Mott insulator Sr$_2$IrO$_4$ using fully relativistic and magnetically noncollinear density functional theory with the inclusion of an on-site Hubbard U. To model doping effects, we have adopted the supercell approach, that allows for a realistic treatment of structural relaxations and electronic effects beyond a purely rigid band approach. By means of the band unfolding technique we have computed the spectral function and constructed the effective band structure and Fermi surface (FS) in the primitive cell, which are readily comparable with available experimental data. Our calculations clearly indicate that La and Rh doping can be interpreted as effective electron and (fractional) hole doping, respectively. We found that both electron and hole doping induce an insulating-to-metal transition (IMT) but with different characteristics. In Sr2-xLaxIrO4 the IMT is accompanied by a moderate renormalization of the electronic correlation substantiated by a reduction of the effective on-site Coulomb repulsion U-J from 1.6 eV (x=0) to 1.4 eV (metallic regime of x=12.5%). The progressive closing of the relativistic Mott gap leads to the emergence of connected elliptical electron pockets at ($π$/2,$π$/2) and less intense features at X on the Fermi surface. The average ordered magnetic moment is slightly reduced upon doping, but the canted antiferromagnetic state is perturbed on the Ir-O planes located near the La atoms. The substitution of Ir with the nominally isovalent Rh is accompanied by a substantial hole transfer from the Rh site to the nearest-neighbor Ir sites. This shifts down the chemical potential, creates almost circular disconnected hole pockets in the FS, and establishes the emergence of a two-dimensional metallic state formed by conducting Rh planes intercalated by insulating Ir planes. Finally, our data indicate that hole doping causes a flipping of the in-plane net ferromagnetic moment on the Rh plane and induces a magnetic transition from the antiferromagnetic (AF)-I to the AF-II ordering.\",\"author\":[{\"propositions\":[],\"lastnames\":[\"Liu\"],\"firstnames\":[\"Peitao\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Reticcioli\"],\"firstnames\":[\"Michele\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Kim\"],\"firstnames\":[\"Bongjae\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Continenza\"],\"firstnames\":[\"Alessandra\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Kresse\"],\"firstnames\":[\"Georg\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Sarma\"],\"firstnames\":[\"D.\",\"D.\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Chen\"],\"firstnames\":[\"Xing\",\"Qiu\"],\"suffixes\":[]},{\"propositions\":[],\"lastnames\":[\"Franchini\"],\"firstnames\":[\"Cesare\"],\"suffixes\":[]}],\"doi\":\"10.1103/PhysRevB.94.195145\",\"issn\":\"24699969\",\"journal\":\"Physical Review B\",\"number\":\"19\",\"pages\":\"195145\",\"title\":\"Electron and hole doping in the relativistic Mott insulator Sr$_2$IrO$_4$: A first-principles study using band unfolding technique\",\"url\":\"http://link.aps.org/doi/10.1103/PhysRevB.94.195145\",\"volume\":\"94\",\"year\":\"2016\",\"bibtex\":\"@article{Liu2016,\\nabstract = {We study the effects of dilute La and Rh substitutional doping on the electronic structure of the relativistic Mott insulator Sr$_2$IrO$_4$ using fully relativistic and magnetically noncollinear density functional theory with the inclusion of an on-site Hubbard U. To model doping effects, we have adopted the supercell approach, that allows for a realistic treatment of structural relaxations and electronic effects beyond a purely rigid band approach. By means of the band unfolding technique we have computed the spectral function and constructed the effective band structure and Fermi surface (FS) in the primitive cell, which are readily comparable with available experimental data. Our calculations clearly indicate that La and Rh doping can be interpreted as effective electron and (fractional) hole doping, respectively. We found that both electron and hole doping induce an insulating-to-metal transition (IMT) but with different characteristics. In Sr2-xLaxIrO4 the IMT is accompanied by a moderate renormalization of the electronic correlation substantiated by a reduction of the effective on-site Coulomb repulsion U-J from 1.6 eV (x=0) to 1.4 eV (metallic regime of x=12.5%). The progressive closing of the relativistic Mott gap leads to the emergence of connected elliptical electron pockets at ($\\\\pi$/2,$\\\\pi$/2) and less intense features at X on the Fermi surface. The average ordered magnetic moment is slightly reduced upon doping, but the canted antiferromagnetic state is perturbed on the Ir-O planes located near the La atoms. The substitution of Ir with the nominally isovalent Rh is accompanied by a substantial hole transfer from the Rh site to the nearest-neighbor Ir sites. This shifts down the chemical potential, creates almost circular disconnected hole pockets in the FS, and establishes the emergence of a two-dimensional metallic state formed by conducting Rh planes intercalated by insulating Ir planes. Finally, our data indicate that hole doping causes a flipping of the in-plane net ferromagnetic moment on the Rh plane and induces a magnetic transition from the antiferromagnetic (AF)-I to the AF-II ordering.},\\n%archivePrefix = {arXiv},\\n%arxivId = {1606.09112},\\nauthor = {Liu, Peitao and Reticcioli, Michele and Kim, Bongjae and Continenza, Alessandra and Kresse, Georg and Sarma, D. D. and Chen, Xing Qiu and Franchini, Cesare},\\ndoi = {10.1103/PhysRevB.94.195145},\\n%eprint = {1606.09112},\\nissn = {24699969},\\njournal = {Physical Review B},\\nnumber = {19},\\npages = {195145},\\ntitle = {{Electron and hole doping in the relativistic Mott insulator Sr$_2$IrO$_4$: A first-principles study using band unfolding technique}},\\nurl = {http://link.aps.org/doi/10.1103/PhysRevB.94.195145},\\nvolume = {94},\\nyear = {2016}\\n}\\n\\n\\n\",\"author_short\":[\"Liu, P.\",\"Reticcioli, M.\",\"Kim, B.\",\"Continenza, A.\",\"Kresse, G.\",\"Sarma, D. D.\",\"Chen, X. Q.\",\"Franchini, C.\"],\"key\":\"Liu2016\",\"id\":\"Liu2016\",\"bibbaseid\":\"liu-reticcioli-kim-continenza-kresse-sarma-chen-franchini-electronandholedopingintherelativisticmottinsulatorsr2iro4afirstprinciplesstudyusingbandunfoldingtechnique-2016\",\"role\":\"author\",\"urls\":{\"Paper\":\"http://link.aps.org/doi/10.1103/PhysRevB.94.195145\"},\"metadata\":{\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\"downloads\":0,\"html\":\"\"}],\n      metadata: {\"owner\":\"reticcioli, m\",\"authorlinks\":{\"reticcioli, m\":\"https://homepage.univie.ac.at/michele.reticcioli/biblio/publications.html\"}},\n      ownerID: \"J8m6uQKMRC84o4edX\"\n    };\n  </script>\n\n  <script type=\"text/javascript\">\n  var site$;\n  if (typeof $ != 'undefined') {\n    console.log('existing jquery: storing and then restoring');\n    site$ = $;\n    $ = null;\n  }\n  </script>\n\n  <script src=\"https://ajax.googleapis.com/ajax/libs/jquery/2.2.4/jquery.min.js\">\n  </script>\n  <script type=\"text/javascript\">\n  if (site$) {\n    console.log('existing jquery: avoiding conflict and restoring');\n    bb$ = $.noConflict(true);\n    $ = site$;\n  } else {\n    bb$ = $;\n  }\n  </script>\n\n  <script src=\"//bibbase.org/js/bibbase.min.js\"\n          type=\"text/javascript\">\n  </script>\n\n  <script type=\"text/javascript\"\n          src=\"https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.1/MathJax.js?config=TeX-AMS-MML_HTMLorMML\">\n  </script>\n  <script type=\"text/x-mathjax-config\">\n    MathJax.Hub.Config({tex2jax: {inlineMath: [['$','$'], ['\\\\(','\\\\)']]},\n                        skipTags: [\"body\"],\n                        processClass: \"bibbase_paper\"});\n  </script>\n\n  <style>\n  @media print {\n    .dontprint {\n        display: none !important;\n    }\n\n  .bibbase_group {\n    background-color: #E0E0E0;\n    font-style: italic;\n    font-size: larger;\n    text-shadow: 0px 0px 3px #FFFFFF;\n    border-radius: 4px 4px 4px 4px;\n    -moz-border-radius: 4px 4px 4px 4px;\n    -webkit-border-radius: 4px;\n    padding: 5px 40px 5px;\n    margin-top: 10px;\n    margin-bottom: 5px;\n    cursor: pointer;\n  }\n\n  .bibbase_paper {\n    margin-bottom: 5px;\n  }\n\n  }\n  </style>\n\n  \n  <div style=\"float: right; margin-right: 10px; margin-top: 10px; text-align: right; font-size: 12px\">\n    generated by\n    <a href=\"//bibbase.org\"\n       onclick=\"trackOutboundLink('bibbase', 'logo clicked', window.location.href, '//bibbase.org'); return false;\">\n      <img src=\"//bibbase.org/img/logo.svg\"\n           style=\"vertical-align: middle; margin-left: 3px; height: 16px;\"/\n           alt=\"bibbase.org\"\n           title=\"BibBase – The easiest way to maintain your publications page.\"\n        ></a>\n    \n  </div>\n  \n\n  <div id=\"bibbase_header\" class=\"dontprint\" style=\"display: none\">\n\n    <ul class=\"nav nav-pills\" style=\"margin: 0px;\">\n\n      <li class=\"dropdown\" id=\"groupby_dropdown\">\n      <a class=\"dropdown-toggle\"\n         data-toggle=\"dropdown\"\n         href=\"#\">\n          Group by\n          <b class=\"caret\"></b>\n      </a>\n      <ul class=\"dropdown-menu\">\n        <li class=\"groupby year\"><a onclick=\"groupby('year')\">\n            Year</a>\n        </li>\n        <li class=\"groupby author\"><a onclick=\"groupby('author_short')\">\n            Author</a>\n        </li>\n        <li class=\"groupby type\"><a onclick=\"groupby('type')\">\n            Type</a>\n        </li>\n        <li class=\"groupby keyword\"><a onclick=\"groupby('keyword')\">\n            Keyword</a>\n        </li>\n        <li class=\"groupby downloads\"><a onclick=\"groupby('downloads')\">\n            Downloads</a>\n        </li>\n      </ul>\n      </li>\n\n\n      <li class=\"dropdown\" id=\"menu_dropdown\">\n      <a class=\"dropdown-toggle\"\n         data-toggle=\"dropdown\"\n         href=\"#\" alt=\"controls\">\n          <i class=\"fa fa-reorder\" alt=\"controls\"></i>\n          <b class=\"caret\"></b>\n      </a>\n      <ul class=\"dropdown-menu\">\n        <li>\n          <a onclick=\"toggleAll()\">\n            <i class=\"fa fa-chevron-down fa-fw\"></i> Expand/Collapse All\n          </a>\n        </li>\n        <li>\n          <a download=\"mypapers.bib\" href=\"data:text/bibtex;base64,@article{Birschitzky2024,
abstract = {The multifaceted physics of oxides is shaped by their composition and the presence of defects, which are often accompanied by the formation of polarons. The simultaneous presence of polarons and defects, and their complex interactions, pose challenges for first-principles simulations and experimental techniques. In this study, we leverage machine learning and a first-principles database to analyze the distribution of surface oxygen vacancies (V$_{\rm O}$) and induced small polarons on rutile TiO$_2$(110), effectively disentangling the interactions between polarons and defects. By combining neural-network supervised learning and simulated annealing, we elucidate the inhomogeneous V$_{\rm O}$ distribution observed in scanning probe microscopy (SPM). Our innovative approach allows us to understand and predict defective surface patterns at previously inaccessible length scales, identifying the specific role of individual types of defects. Specifically, surface-polaron-stabilizing V$_{\rm O}$-configurations are identified, which could have consequences for surface reactivity.},
archivePrefix = {arXiv},
arxivId = {2401.12042},
author = {Birschitzky, Viktor C. and Sokolovic, Igor and Prezzi, Michael and Palotas, Krisztian and Setvin, Martin and Diebold, Ulrike and Reticcioli, Michele and Franchini, Cesare},
eprint = {2401.12042},
journal = {arXiv},
month = {jan},
number = {110},
title = {{Machine Learning Based Prediction of Polaron-Vacancy Patterns on the TiO$_2$(110) Surface}},
url = {http://arxiv.org/abs/2401.12042},
volume = {2},
year = {2024}
}




@unpublished{Parzer2023,
   abstract = {Named after their discoverer, Friedrich Heusler, over 100 years ago, Heusler compounds have nowadays emerged as an important class of functional materials providing a rich playground for fundamental and applied materials research. The so-called Slater-Pauling rule dictates the magnetic and electronic structure of the numerous members of the Heusler family and represents a well-known guiding principle in the search for Heusler semiconductors. Here, we report an unprecedented violation of this rule and the discovery of novel Heusler-type semiconductors with promising thermoelectric properties. Employing density functional theory methods, we theoretically predict the occurrence of non-magnetic semiconducting ground states in various highly off-stoichiometric full-Heusler alloys. This trend is confirmed experimentally by thermoelectric transport measurements on a multitude of Fe2-2xV1-xAl1+3x samples with varying stoichiometry, inhibiting Al antisite defects on the Fe and V sublattices. Our work presents a paradigm to tune the band gap of full-Heusler compounds by ultrahigh off-stoichiometry and introduces a hitherto unexplored class of thermo-electric semiconductors.},
   author = {Michael Parzer and Fabian Garmroudi and Alexander Riss and Michele Reticcioli and Raimund Podloucky and Michael Stöger-Pollach and Takao Mori and Ernst Bauer},
   title = {Semiconducting Heusler compounds beyond the Slater-Pauling rule},
   year = {2023},
}





@misc{tresca2023arxiv,
      title={Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?}, 
      abstract= { The report of near-ambient superconductivity in nitrogen-doped lutetium hydrides could represent an epochal discovery, awaited for more than a century, possibly leading to inconceivable scientific and technological implications. However, after months since the first report, clear experimental and theoretical confirmations are yet to come: The initially proposed compound structure fails to explain the superconducting behavior, calling for a shift in perspective. By means of machine-learning-accelerated force-field molecular dynamics, we explore the formation of H2 molecules in nitrogen-doped lutetium hydride, demonstrating the active role of nitrogen in stabilizing this phase. Our density functional theory calculations show that the presence of hydrogen molecules leads to a dynamically stable structure, characterized by a superconducting phase requiring no applied pressure, although the predicted temperatures are still much lower than room temperature. We believe that the possibility to stabilize hydrogen in molecular form represents a new route to explore disordered phases in hydrides and their transport properties at near ambient conditions. },
      author={Cesare Tresca and Pietro Maria Forcella and Andrea Angeletti and Luigi Ranalli and Cesare Franchini and Michele Reticcioli and Gianni Profeta},
      year={2023},
      eprint={2308.03619},
      archivePrefix={arXiv}
}



@misc{Redondo2023,
      title={Real-space investigation of polarons in hematite Fe$_2$O$_3$}, 
      author={Jesus Redondo and Michele Reticcioli and Vit Gabriel and Dominik Wrana and Florian Ellinger and Michele Riva and Giada Franceschi and Erik Rheinfrank and Igor Sokolovic and Zdenek Jakub and Florian Kraushofer and Aji Alexander and Laerte L. Patera and Jascha Repp and Michael Schmid and Ulrike Diebold and Gareth S. Parkinson and Cesare Franchini and Pavel Kocan and Martin Setvin},
      year={2023},
      eprint={2303.17945},
      archivePrefix={arXiv}
}



@article{Ellinger2022,
title = {{Small Polaron Formation on the Nb-doped SrTiO$_{3}$(001) Surface}},
  author = {Ellinger, Florian and Shafiq, Muhammad and Ahmad, Iftikhar and Reticcioli, Michele and Franchini, Cesare},
abstract = {The cubic perovsike strontium titanate SrTiO$_3$ (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced to this material, e.g., through doping or atomic defects, STO tends to host polarons: Quasi-particles formed by excess charge carriers coupling with the crystal phonon field. Their presence alters the materials properties, and is a key for many applications. Considering that polarons form preferentially on or near surfaces, we study small polaron formation at the TiO$_2$ termination of the STO(001) surface via density functional theory calculations. We model several supercell slabs of Nb-doped and undoped STO(001) surfaces with increasing size, also considering the recently observed as-cleaved TiO$_2$ terminated surface hosting Sr-adatoms. Our findings suggest that small polarons become less stable at low concentrations of Nb-doping, in analogy with polarons localized in the bulk. Further, we inspect the stability of different polaron configurations with respect to Nb- and Sr-impurities, and discuss their spectroscopic properties.},
archivePrefix = {arXiv},
arxivId = {2208.10624},
eprint = {2208.10624},
  journal = {Phys. Rev. Mater.},
  volume = {7},
  issue = {6},
  pages = {064602},
  numpages = {9},
  year = {2023},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevMaterials.7.064602},
  url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.7.064602}
}



@article{Corrias2023,
doi = {10.1088/2632-2153/acb5e0},
url = {https://dx.doi.org/10.1088/2632-2153/acb5e0},
year = {2023},
month = {feb},
publisher = {IOP Publishing},
volume = {4},
number = {1},
pages = {015015},
author = {Marco Corrias and Lorenzo Papa and Igor Sokolović and Viktor Birschitzky and Alexander Gorfer and Martin Setvin and Michael Schmid and Ulrike Diebold and Michele Reticcioli and Cesare Franchini},
title = {Automated real-space lattice extraction for atomic force microscopy images},
journal = {Machine Learning: Science and Technology},
abstract = {Analyzing atomically resolved images is a time-consuming process requiring solid experience and substantial human intervention. In addition, the acquired images contain a large amount of information such as crystal structure, presence and distribution of defects, and formation of domains, which need to be resolved to understand a material’s surface structure. Therefore, machine learning techniques have been applied in scanning probe and electron microscopies during the last years, aiming for automatized and efficient image analysis. This work introduces a free and open source tool (AiSurf: Automated Identification of Surface Images) developed to inspect atomically resolved images via scale-invariant feature transform and clustering algorithms. AiSurf extracts primitive lattice vectors, unit cells, and structural distortions from the original image, with no pre-assumption on the lattice and minimal user intervention. The method is applied to various atomically resolved non-contact atomic force microscopy images of selected surfaces with different levels of complexity: anatase TiO2(101), oxygen deficient rutile TiO2(110) with and without CO adsorbates, SrTiO3(001) with Sr vacancies and graphene with C vacancies. The code delivers excellent results and is tested against atom misclassification and artifacts, thereby facilitating the interpretation of scanning probe microscopy images.}
}



@article{Garmroudi2022b,
author = {Garmroudi, Fabian and Parzer, Michael and Riss, Alexander and Beyer, Simon and Khmelevskyi, Sergii and Mori, Takao and Reticcioli, Michele and Bauer, Ernst},
doi = {10.1016/j.mtphys.2022.100742},
issn = {25425293},
journal = {Materials Today Physics},
month = {jun},
pages = {100742},
title = {{Large thermoelectric power factors by opening the band gap in semimetallic Heusler alloys}},
url = {https://linkinghub.elsevier.com/retrieve/pii/S2542529322001407},
year = {2022}
}





@article{Sombut2022,
abstract = {The local environment of metal-oxide supported single-atom catalysts plays a decisive role in the surface reactivity and related catalytic properties. The study of such systems is complicated by the presence of point defects on the surface, which are often associated with the localization of excess charge in the form of polarons. This can affect the stability, the electronic configuration, and the local geometry of the adsorbed adatoms. In this work, through the use of density functional theory and surface-sensitive experiments, we study the adsorption of Rh 1 , Pt 1 , and Au 1 metals on the reduced TiO 2 (110) surface, a prototypical polaronic material. A systematic analysis of the adsorption configurations and oxidation states of the adsorbed metals reveals different types of couplings between adsorbates and polarons. As confirmed by scanning tunneling microscopy measurements, the favored Pt 1 and Au 1 adsorption at oxygen vacancy sites is associated with a strong electronic charge transfer from polaronic states to adatom orbitals, which results in a reduction of the adsorbed metal. In contrast, the Rh 1 adatoms interact weakly with the excess charge, which leaves the polarons largely unaffected. Our results show that an accurate understanding of the properties of single-atom catalysts on oxide surfaces requires a careful account of the interplay between adatoms, vacancy sites, and polarons.},
archivePrefix = {arXiv},
arxivId = {2204.06991},
author = {Sombut, Panukorn and Puntscher, Lena and Atzmueller, Marlene and Jakub, Zdenek and Reticcioli, Michele and Meier, Matthias and Parkinson, Gareth S and Franchini, Cesare},
doi = {10.1007/s11244-022-01651-0},
eprint = {2204.06991},
issn = {1022-5528},
journal = {Topics in Catalysis},
keywords = {110,density functional theory,polarons,single-atom catalysis,surface and scanning probe,tio 2},
month = {jun},
number = {110},
pages = {1--16},
title = {{Role of Polarons in Single-Atom Catalysts: Case Study of Me1 [Au1, Pt1, and Rh1] on TiO2(110)}},
url = {http://arxiv.org/abs/2204.06991 https://link.springer.com/10.1007/s11244-022-01651-0},
volume = {2},
year = {2022}
}




@article{Wang2022,
abstract = {Polarizable materials attract attention in catalysis because they have a free parameter for tuning chemical reactivity. Their surfaces entangle the dielectric polarization with surface polarity, excess charge, and orbital hybridization. How this affects individual adsorbed molecules is shown for the incipient ferroelectric perovskite KTaO 3 . This intrinsically polar material cleaves along (001) into KO- and TaO 2 -terminated surface domains. At TaO 2 terraces, the polarity-compensating excess electrons form a two-dimensional electron gas and can also localize by coupling to ferroelectric distortions. TaO 2 terraces host two distinct types of CO molecules, adsorbed at equivalent lattice sites but charged differently as seen in atomic force microscopy/scanning tunneling microscopy. Temperature-programmed desorption shows substantially stronger binding of the charged CO; in density functional theory calculations, the excess charge favors a bipolaronic configuration coupled to the CO. These results pinpoint how adsorption states couple to ferroelectric polarization.},
author = {Wang, Zhichang and Reticcioli, Michele and Jakub, Zdenek and Sokolovi{\'{c}}, Igor and Meier, Matthias and Boatner, Lynn A. and Schmid, Michael and Parkinson, Gareth S. and Diebold, Ulrike and Franchini, Cesare and Setvin, Martin},
doi = {10.1126/sciadv.abq1433},
issn = {2375-2548},
journal = {Science Advances},
mendeley-groups = {Ferro-Electricity/adsorption,catalysis and adsorption/CO,PEROVSKITES/KTaO3,POLARONS/inMaterials},
month = {aug},
number = {33},
pages = {2--8},
title = {{Surface chemistry on a polarizable surface: Coupling of CO with KTaO 3 (001)}},
url = {https://www.science.org/doi/10.1126/sciadv.abq1433},
volume = {8},
year = {2022}
}




@article{Reticcioli2022kto,
abstract = {Excess charge on polar surfaces of ionic compounds is commonly described by the two-dimensional electron gas (2DEG) model, a homogeneous distribution of charge, spatially-confined in a few atomic layers. Here, by combining scanning probe microscopy with density functional theory calculations, we show that excess charge on the polar TaO 2 termination of KTaO 3 (001) forms more complex electronic states with different degrees of spatial and electronic localization: charge density waves (CDW) coexist with strongly-localized electron polarons and bipolarons. These surface electronic reconstructions, originating from the combined action of electron-lattice interaction and electronic correlation, are energetically more favorable than the 2DEG solution. They exhibit distinct spectroscopy signals and impact on the surface properties, as manifested by a local suppression of ferroelectric distortions.},
archivePrefix = {arXiv},
arxivId = {2207.00516},
author = {Reticcioli, Michele and Wang, Zhichang and Schmid, Michael and Wrana, Dominik and Boatner, Lynn A. and Diebold, Ulrike and Setvin, Martin and Franchini, Cesare},
doi = {10.1038/s41467-022-31953-6},
eprint = {2207.00516},
issn = {2041-1723},
journal = {Nature Communications},
month = {dec},
number = {1},
pages = {4311},
publisher = {Springer US},
title = {{Competing electronic states emerging on polar surfaces}},
url = {http://arxiv.org/abs/2207.00516 https://www.nature.com/articles/s41467-022-31953-6},
volume = {13},
year = {2022}
}




@article{Garmroudi2022,
abstract = {Discovered more than 200 years ago in 1821, thermoelectricity is nowadays of global interest as it enables direct interconversion of thermal and electrical energy via the Seebeck/Peltier effect. In their seminal work, Mahan and Sofo mathematically derived the conditions for 'the best thermoelectric'—a delta-distribution-shaped electronic transport function, where charge carriers contribute to transport only in an infinitely narrow energy interval. So far, however, only approximations to this concept were expected to exist in nature. Here, we propose the Anderson transition in a narrow impurity band as a physical realisation of this seemingly unrealisable scenario. An innovative approach of continuous disorder tuning allows us to drive the Anderson transition within a single sample: variable amounts of antisite defects are introduced in a controlled fashion by thermal quenching from high temperatures. Consequently, we obtain a significant enhancement and dramatic change of the thermoelectric properties from p -type to n -type in stoichiometric Fe 2 VAl, which we assign to a narrow region of delocalised electrons in the energy spectrum near the Fermi energy. Based on our electronic transport and magnetisation experiments, supported by Monte-Carlo and density functional theory calculations, we present a novel strategy to enhance the performance of thermoelectric materials.},
author = {Garmroudi, Fabian and Parzer, Michael and Riss, Alexander and Ruban, Andrei V. and Khmelevskyi, Sergii and Reticcioli, Michele and Knopf, Matthias and Michor, Herwig and Pustogow, Andrej and Mori, Takao and Bauer, Ernst},
doi = {10.1038/s41467-022-31159-w},
issn = {2041-1723},
journal = {Nature Communications},
month = {dec},
number = {1},
pages = {3599},
title = {{Anderson transition in stoichiometric Fe2VAl: high thermoelectric performance from impurity bands}},
url = {https://www.nature.com/articles/s41467-022-31159-w},
volume = {13},
year = {2022}
}





@article{Birschitzky2022,
abstract = {Polaron defects are ubiquitous in materials and play an important role in many processes involving carrier mobility, charge transfer and surface reactivity. Determining the spatial distribution of small polarons is essential to understand materials properties and functionalities. This requires an exploration of the configurational space, which is computationally demanding when using standard first principles methods, and technically prohibitive for many-polaron systems. Here, we propose a machine-learning (ML) accelerated search that compares the energy stability of different polaron patterns and determines the ground state configuration. The kernel-regression based ML model is trained on databases generated by density functional theory (DFT) calculations on a minimal set of initial polaron patterns, obtained by using either molecular dynamics simulations or a random sampling approach. To establish an efficient mapping between training data and configuration stability we designed simple descriptors that model the interactions among polarons and charged point defects. The proposed DFT+ML protocol is used here to explore millions of polaron configurations for two different systems, oxygen defective rutile TiO$_2$(110) and Nb-doped SrTiO$_3$(001). Our data shows that the ML-aided search correctly individuates the ground-state polaron patterns, proposes polaronic configurations not visited in the training and can be used to efficiently determine the optimal distribution of polarons at any charge concentration.},
archivePrefix = {arXiv},
arxivId = {2202.01042},
author = {Birschitzky, Viktor C. and Ellinger, Florian and Diebold, Ulrike and Reticcioli, Michele and Franchini, Cesare},
doi = {10.1038/s41524-022-00805-8},
eprint = {2202.01042},
issn = {2057-3960},
journal = {npj Computational Materials},
month = {dec},
number = {1},
pages = {125},
title = {{Machine Learning for Exploring Small Polaron Configurational Space}},
url = {http://arxiv.org/abs/2202.01042},
volume = {8},
year = {2022}
}




@article{Reticcioli2022,
	author={Reticcioli, Michele and Diebold, Ulrike and Franchini, Cesare},
	title={Modeling polarons in density functional theory: lessons learned from TiO$_2$},
	journal={Journal of Physics: Condensed Matter},
	url={http://iopscience.iop.org/article/10.1088/1361-648X/ac58d7},
	year={2022},
	doi = {10.1088/1361-648X/ac58d7},
	abstract={Density functional theory (DFT) is nowadays one of the most broadly used and successful techniques to study the properties of polarons and their effects in materials. Here, we systematically analyze the aspects of the theoretical calculations that are crucial to obtain reliable predictions in agreement with the experimental observations. We focus on rutile TiO2, a prototypical polaronic compound, and compare the formation of polarons on the (110) surface and subsurface atomic layers. As expected, the parameter U used to correct the electronic correlation in the DFT+U formalism affects the resulting charge localization, local structural distortions and electronic properties of polarons. Moreover, the polaron localization can be driven to different sites by strain: Due to different local environments, surface and subsurface polarons show different responses to the applied strain, with impact on the relative energy stability. An accurate description of the properties of polarons is key to understand their impact on complex phenomena and applications: As an example, we show the effects of lattice strain on the interaction between polarons and CO adsorbates.}
}



@article{Dirnberger2021,
abstract = {Modern computing facilities grant access to first-principles density-functional theory study of complex physical and chemical phenomena in materials, that require large supercell to properly model the system. However, supercells are associated to small Brillouin zones in the reciprocal space, leading to folded electronic eigenstates that make the analysis and interpretation extremely challenging. Various techniques have been proposed and developed in order to reconstruct the electronic band structures of super cells, unfolded into the reciprocal space of an ideal primitive cell. Here, we propose an efficient unfolding scheme embedded directly in the Vienna Ab-initio Simulation Package (VASP), that requires modest computational resources and allows for an automatized mapping from the reciprocal space of the supercell to primitive cell Brillouin zone. This algorithm can computes band structures, Fermi surfaces and spectral functions, by using an integrated post-processing tool (bands4vasp).
The method is here applied to a selected variety of complex physical situations: the effect of doping on the band dispersion in the BaFe$_{2(1-x)}$Ru$_{2x}$As$_2$ superconductor, the interaction between adsorbates and polaronic states on the TiO$_2$(110) surface, and the band splitting induced by non-collinear spin fluctuations in EuCd$_2$As$_2$.},
%archivePrefix = {arXiv},
%arxivId = {2103.09540},
author = {Dirnberger, David and Kresse, Georg and Franchini, Cesare and Reticcioli, Michele},
doi = {10.1021/acs.jpcc.1c02318},
%eprint = {2103.09540},
issn = {1932-7447},
journal = {The Journal of Physical Chemistry C},
number = {23},
pages = {12921--12928},
title = {{Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions}},
url = {https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02318},
volume = {125},
year = {2021}
}

%@misc{coverNatRevMat2021,
%title = {cover image of Nature Reviews Materials},
%author = {Reticcioli, Michele and Franchini, Cesare},
%howpublished = {https://www.nature.com/natrevmats/volumes/6/issues/7},
%year = 2021
%}



@article{Franchini2021,
abstract = {Polarons are quasiparticles that easily form in polarizable materials due to the coupling of excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in many different ways and have a profound impact on materials properties and functionalities. Polarons have been the testing ground for the development of numerous theories, and their manifestations have been studied by many different experimental probes. This Review provides a map of the enormous amount of data and knowledge accumulated on polaron effects in materials, ranging from early studies and standard treatments to emerging experimental techniques and novel theoretical and computational approaches.},
author = {Franchini, Cesare and Reticcioli, Michele and Setvin, Martin and Diebold, Ulrike},
doi = {10.1038/s41578-021-00289-w},
issn = {2058-8437},
journal = {Nature Reviews Materials},
mendeley-groups = {REWIEVs},
number = {7},
pages = {560--586},
title = {{Polarons in materials}},
url = {http://www.nature.com/articles/s41578-021-00289-w},
volume = {6},
year = {2021},
}



@article{Zagler2020,
abstract = {Growth of two-dimensional metals has eluded materials scientists since the discovery of the atomically thin graphene and other covalently bound 2D materials. Here, we report a two-atom-thick hexagonal copper-gold alloy, grown through thermal evaporation on freestanding graphene and hexagonal boron nitride. The structures are imaged at atomic resolution with scanning transmission electron microscopy and further characterized with spectroscopic techniques. While the 2D structures are stable over months in vacuum, electron irradiation in the microscope provides sufficient energy to cause a phase transformation - atoms are released from their lattice sites with the gold atoms eventually forming face-centered cubic nanoclusters on top of 2D regions during observation. The presence of copper in the alloy enhances sticking of gold to the substrate, which has clear implications for creating atomically thin electrodes for applications utilizing 2D materials. Its practically infinite surface-to-bulk ratio also makes the 2D CuAu particularly interesting for catalysis applications.},
author = {Zagler, Georg and Reticcioli, Michele and Mangler, Clemens and Scheinecker, Daniel and Franchini, Cesare and Kotakoski, Jani},
doi = {10.1088/2053-1583/ab9c39},
issn = {20531583},
journal = {2D Materials},
keywords = {2D materials,CuAu,evaporation,grapheme,growth,transmission electron microscopy},
number = {4},
pages = {045017},
publisher = {IOP Publishing},
title = {{CuAu, a hexagonal two-dimensional metal}},
url = {https://creativecommons.org/licences/by/3.0 https://iopscience.iop.org/article/10.1088/2053-1583/ab9c39},
volume = {7},
year = {2020}
}




@article{Sokolovic2020,
abstract = {Interaction of molecular oxygen with semiconducting oxide surfaces plays a key role in many technologies. The topic is difficult to approach both by experiment and in theory, mainly due to multiple stable charge states, adsorption configurations, and reaction channels of adsorbed oxygen species. Here we use a combination of noncontact atomic force microscopy (AFM) and density functional theory (DFT) to resolve O2 adsorption on the rutile TiO2(110) surface, which presents a longstanding challenge in the surface chemistry of metal oxides. We show that chemically inert AFM tips terminated by an oxygen adatom provide excellent resolution of both the adsorbed species and the oxygen sublattice of the substrate. Adsorbed O2 molecules can accept either one or two electron polarons from the surface, forming superoxo or peroxo species. The peroxo state is energetically preferred under any conditions relevant for applications. The possibility of nonintrusive imaging allows us to explain behavior related to electron/hole injection from the tip, interaction with UV light, and the effect of thermal annealing.},
author = {Sokolovi{\'{c}}, Igor and Reticcioli, Michele and {\v{C}}alkovsk{\'{y}}, Martin and Wagner, Margareta and Schmid, Michael and Franchini, Cesare and Diebold, Ulrike and Setv{\'{i}}n, Martin},
doi = {10.1073/pnas.1922452117},
issn = {10916490},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
keywords = {O2, oxides,TiO2, nc-AFM,Tip functionalization},
number = {26},
pages = {14827--14837},
pmid = {32527857},
title = {{Resolving the adsorption of molecular O$_2$ on the rutile TiO$_2$(110) surface by noncontact atomic force microscopy}},
url = {http://www.pnas.org/lookup/doi/10.1073/pnas.1922452117},
volume = {117},
year = {2020}
}




@article{Ulreich2019,
abstract = {Activator impurities and their distribution in the host lattice play a key role in scintillation phenomena. Here a combination of cross-sectional noncontact atomic force microscopy, x-ray photoelectron spectroscopy, and density-functional theory were used to study the distribution of Eu2+ dopants in a NaI scintillator activated by 3% EuI2. A variety of Eu-based structures were identified in crystals subjected to different postgrowth treatments. Transparent crystals with good scintillation properties contained mainly small precipitates with a cubic crystal structure and a size below 4 nm. Upon annealing, Eu segregated toward the surface, resulting in the formation of an ordered hexagonal overlayer with a EuI2 composition and a pronounced, unidirectional moir{\'{e}} pattern. Crystals with poor optical transparency showed a significant degree of mosaicity and the presence of precipitates. All investigated crystals contained a very low concentration of Eu dopants present as isolated point defects; most of the europium was incorporated in larger structures.},
author = {Ulreich, Manuel and Boatner, Lynn A. and Sokolovi{\'{c}}, Igor and Reticcioli, Michele and Stoeger, Berthold and Poelzleitner, Flora and Franchini, Cesare and Schmid, Michael and Diebold, Ulrike and Setvin, Martin},
doi = {10.1103/PhysRevMaterials.3.075004},
issn = {24759953},
journal = {Physical Review Materials},
number = {7},
pages = {075004},
title = {{Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy}},
url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.3.075004},
volume = {3},
year = {2019}
}




@article{Maeaaw4718,
abstract = {Weyl fermions as emergent quasiparticles can arise in Weyl semimetals (WSMs) in which the energy bands are nondegenerate, resulting from inversion or time-reversal symmetry breaking. Nevertheless, experimental evidence for magnetically induced WSMs is scarce. Here, using photoemission spectroscopy, we observe that the degeneracy of Bloch bands is already lifted in the paramagnetic phase of EuCd2As2. We attribute this effect to the itinerant electrons experiencing quasi-static and quasi–long-range ferromagnetic fluctuations. Moreover, the spin-nondegenerate band structure harbors a pair of ideal Weyl nodes near the Fermi level. Hence, we show that long-range magnetic order and the spontaneous breaking of time-reversal symmetry are not essential requirements for WSM states in centrosymmetric systems and that WSM states can emerge in a wider range of condensed matter systems than previously thought.},
author = {Ma, J. Z. and Nie, S. M. and Yi, C. J. and Jandke, J. and Shang, T. and Yao, M. Y. and Naamneh, M. and Yan, L. Q. and Sun, Y. and Chikina, A. and Strocov, V. N. and Medarde, M. and Song, M. and Xiong, Y. M. and Xu, G. and Wulfhekel, W. and Mesot, J. and Reticcioli, M. and Franchini, C. and Mudry, C. and M{\"{u}}ller, M. and Shi, Y. G. and Qian, T. and Ding, H. and Shi, M.},
doi = {10.1126/sciadv.aaw4718},
issn = {23752548},
journal = {Science Advances},
number = {7},
pages = {eaaw4718},
pmid = {31309151},
publisher = {American Association for the Advancement of Science},
title = {{Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd$_2$As$_2$}},
url = {https://advances.sciencemag.org/content/5/7/eaaw4718 http://advances.sciencemag.org/lookup/doi/10.1126/sciadv.aaw4718},
volume = {5},
year = {2019}
}




@article{Dobrovits2019,
abstract = {By means of first principles schemes based on magnetically constrained density functional theory and on the band unfolding technique we study the effect of doping on the conducting behaviour of the Lifshitz magnetic insulator NaOsO3. Electron doping is treated within a supercell approach by replacing sodium with magnesium at different concentrations (MgxNa1-xOsO3, x = 0.125, 0.25, 0.375, 0.5). Undoped NaOsO3 is subjected to a temperaturedriven Lifshitz transition involving a continuous closing of the gap due to longitudinal and rotational spin fluctuations (Kim et al 2016 Phys. Rev. B 94 241113). Here we find that Mg doping suppresses the insulating state, gradually drives the system to a metallic state (via an intermediate bad metal phase) and the transition is accompanied by a progressive lowering of the Os magnetic moment. We inspected the role of longitudinal spin fluctuations by constraining the amplitude of the local Os moments and found that a robust metal state can be achieved below a critical moment. In analogy with the undoped case we conjecture that the decrease of the local moment can be controlled by temperature effects, in accordance with the theory of itinerant electron magnetism.},
%archivePrefix = {arXiv},
%arxivId = {1901.00803},
author = {Dobrovits, Sabine and Kim, Bongjae and Reticcioli, Michele and Toschi, Alessandro and Khmelevskyi, Sergii and Franchini, Cesare},
doi = {10.1088/1361-648X/ab0dc4},
%eprint = {1901.00803},
issn = {1361648X},
journal = {Journal of Physics Condensed Matter},
keywords = {5d,DFT,Itinerant,Lifshitz,Magnetism,Metal to insulator transition,Oxides},
number = {24},
pages = {244002},
pmid = {30844783},
publisher = {IOP Publishing},
title = {{Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO$_3$}},
url = {http://stacks.iop.org/0953-8984/31/i=24/a=244002?key=crossref.4f6ba2b289db5a0da95a1ae95ea958b5},
volume = {21},
year = {2019}
}




@incollection{Reticcioli2019b,
abstract = {The formation of polarons is a pervasive phenomenon in transition metal oxide compounds, with a strong impact on the physical properties and functionali- ties of the hosting materials. In its original formulation the polaron problem consid- ers a single charge carrier in a polar crystal interacting with its surrounding lattice. Depending on the spatial extension of the polaron quasiparticle, originating from the coupling between the excess charge and the phonon field, one speaks of small or large polarons. This chapter discusses the modeling of small polarons in real ma- terials, with a particular focus on the archetypal polaron material TiO$_2$. After an introductory part, surveying the fundamental theoretical and experimental aspects of the physics of polarons, the chapter examines how to model small polarons us- ing first principles schemes in order to predict, understand and interpret a variety of polaron properties in bulk phases and surfaces. Following the spirit of this hand- book, different types of computational procedures and prescriptions are presented with specific instructions on the setup required to model polaron effects.},
author = {Reticcioli, Michele and Diebold, Ulrike and Kresse, Georg and Franchini, Cesare},
booktitle = {Handbook of Materials Modeling},
doi = {10.1007/978-3-319-50257-1},
pages = {1--39},
publisher = {Springer International Publishing},
title = {{Small Polarons in Transition Metal Oxides}},
url = {http://link.springer.com/10.1007/978-3-319-50257-1_52-1},
year = {2019}
}




@article{Reticcioli2019c,
abstract = {Polaron formation plays a major role in determining the structural, electrical, and chemical properties of ionic crystals. Using a combination of first-principles calculations, scanning tunneling microscopy, and atomic force microscopy, we analyze the interaction of polarons with CO molecules adsorbed on the reduced rutile TiO2(110) surface. Adsorbed CO shows attractive coupling with polarons in the surface layer, and repulsive interaction with polarons in the subsurface layer. As a result, CO adsorption depends on the reduction state of the sample. For slightly reduced surfaces, many adsorption configurations with comparable adsorption energies exist and polarons reside in the subsurface layer. At strongly reduced surfaces, two adsorption configurations dominate: either inside an oxygen vacancy, or at surface Ti5c sites, coupled with a surface polaron. Similar conclusions are predicted for TiO2(110) surfaces containing near-surface Ti interstitials. These results show that polarons are of primary importance for understanding the performance of polar semiconductors and transition metal oxides in catalysis and energy-related applications.},
%archivePrefix = {arXiv},
%arxivId = {1807.05859},
author = {Reticcioli, Michele and Sokolovi{\'{c}}, Igor and Schmid, Michael and Diebold, Ulrike and Setvin, Martin and Franchini, Cesare},
doi = {10.1103/PhysRevLett.122.016805},
%eprint = {1807.05859},
issn = {0031-9007},
journal = {Physical Review Letters},
number = {1},
pages = {016805},
pmid = {31012645},
publisher = {American Physical Society},
title = {{Interplay between Adsorbates and Polarons: CO on Rutile TiO$_2$(110)}},
url = {https://link.aps.org/doi/10.1103/PhysRevLett.122.016805},
volume = {122},
year = {2019}
}




@phdthesis{Reticcioli2018,
abstract = {The formation of polarons, i.e., charge carriers (electrons or holes) coupled with the lattice vibrations, is a pervasive phenomenon on transition-metal oxide surfaces, with a strong impact on the physical properties and functionalities of the hosting materials.
This doctoral project focuses on rutile TiO$_2$(110), a prototypical oxide surface, prone to form strongly localized (so called small) electron polarons.
By performing a systematic analysis in the density-functional theory framework, supported by surface sensitive experiments, the fundamental polaronic properties are described in detail, clarifying the role of polarons in interesting applications.
The polaron formation turns out to be more favorable on specific titanium sites on the subsurface layer, due to the local electrostatic potential and lattice flexibility.
Positively charged intrinsic impurities, such as oxygen vacancies and titanium interstitials, exert an attractive interaction on the (negatively charged) polarons.
As a consequence, polarons tend to populate sites in the proximity of these defects, maintaining, however, their intrinsic mobility, even at low temperature.
The polaron-polaron repulsion appears to be very strong, especially at short distances.
This repulsive interaction undermines the stability of the surface, ultimately driving structural reconstructions.
In addition, polarons influence significantly the chemical reactivity of the hosting material, as investigated for the CO adsorption.
In fact, molecules adsorbing on a polaronic site are strongly bound to the surface, due to a partial transfer of the polaron charge towards the adsorbate.
These findings clarify long standing issues concerning oxide surfaces, which are key in established and emerging technologies;
moreover, the adopted techniques and physical interpretations set the route for further investigations on other interesting phenomena and applications connected to polarons, such as electron transport, optical absorption, thermoelectricity, magnetoresistance, and high temperature superconductivity.},
author = {Reticcioli, Michele and Franchini, Cesare},
booktitle = {University of VIenna, Faculty of Physics},
doi = {10.25365/thesis.55953},
keywords = {DFT,oxides,polarons,surface},
pages = {1--200},
school = {University of VIenna},
title = {{Polarons on transition-metal oxide surfaces}},
url = {https://othes.univie.ac.at/55953/},
year = {2018}
}



@article{Reticcioli2018a,
abstract = {Charge trapping and the formation of polarons is a pervasive phenomenon in transition-metal oxide compounds, in particular at the surface, affecting fundamental physical properties and functionalities of the hosting materials. Here we investigate via first-principles techniques the formation and dynamics of small polarons on the reduced surface of titanium dioxide, an archetypal system for polarons, for a wide range of oxygen vacancy concentrations. We report how the essential features of polarons can be adequately accounted for in terms of a few quantities: the local structural and chemical environment, the attractive interaction between negatively charged polarons and positively charged oxygen vacancies, and the spin-dependent polaron-polaron Coulomb repulsion. We combined molecular-dynamics simulations on realistic samples derived from experimental observations with simplified static models, aiming to disentangle the various variables at play. We find that depending on the specific trapping site, different types of polarons can be formed, with distinct orbital symmetries and a different degree of localization and structural distortion. The energetically most stable polaron site is the subsurface Ti atom below the undercoordinated surface Ti atom, due to a small energy cost to distort the lattice and a suitable electrostatic potential. Polaron-polaron repulsion and polaron-vacancy attraction determine the spatial distribution of polarons as well as the energy of the polaronic in-gap state. In the range of experimentally reachable oxygen vacancy concentrations, the calculated data are in excellent agreement with observations, thus validating the overall interpretation.},
%archivePrefix = {arXiv},
%arxivId = {1805.01849},
author = {Reticcioli, Michele and Setvin, Martin and Schmid, Michael and Diebold, Ulrike and Franchini, Cesare},
doi = {10.1103/PhysRevB.98.045306},
%eprint = {1805.01849},
issn = {24699969},
journal = {Physical Review B},
keywords = {doi:10.1103/PhysRevB.98.045306 url:https://doi.org},
number = {4},
pages = {045306},
publisher = {American Physical Society},
title = {{Formation and dynamics of small polarons on the rutile TiO$_2$(110) surface}},
url = {https://link.aps.org/doi/10.1103/PhysRevB.98.045306 http://arxiv.org/abs/1805.01849},
volume = {98},
year = {2018}
}





@article{Setvin2018a,
abstract = {The stacking of alternating charged planes in ionic crystals creates a diverging electrostatic energy—a “polar catastrophe”—that must be compensated at the surface. We used scanning probe microscopies and density functional theory to study compensation mechanisms at the perovskite potassium tantalate (KTaO$_3$) (001) surface as increasing degrees of freedom were enabled. The as-cleaved surface in vacuum is frozen in place but immediately responds with an insulator-to-metal transition and possibly ferroelectric lattice distortions. Annealing in vacuum allows the formation of isolated oxygen vacancies, followed by a complete rearrangement of the top layers into an ordered pattern of KO and TaO2 stripes. The optimal solution is found after exposure to water vapor through the formation of a hydroxylated overlayer with ideal geometry and charge.},
author = {Setvin, Martin and Reticcioli, Michele and Poelzleitner, Flora and Hulva, Jan and Schmid, Michael and Boatner, Lynn A. and Franchini, Cesare and Diebold, Ulrike},
doi = {10.1126/science.aar2287},
issn = {10959203},
journal = {Science},
month = {feb},
number = {6375},
pages = {572--575},
pmid = {29420289},
title = {{Polarity compensation mechanisms on the perovskite surface KTaO$_3$(001)}},
url = {http://www.sciencemag.org/lookup/doi/10.1126/science.aar2287},
volume = {359},
year = {2018}
}


%@article{Pacchioni2017,
%author = {Pacchioni, Giulia},
%doi = {10.1038/natrevmats.2017.71},
%issn = {2058-8437},
%journal = {Nature Reviews Materials},
%month = {oct},
%pages = {17071},
%publisher = {Macmillan Publishers Limited},
%title = {{Surface reconstructions: Polaron bricklayers at work}},
%url = {http://dx.doi.org/10.1038/natrevmats.2017.71 http://www.nature.com/articles/natrevmats201771 http://rdcu.be/wPGl},
%volume = {2},
%year = {2017}
%}




@article{Reticcioli2017d,
abstract = {Geometric and electronic surface reconstructions determine the physical and chemical properties of surfaces and, consequently, their functionality in applications. The reconstruction of a surface minimizes its surface free energy in otherwise thermodynamically unstable situations, typically caused by dangling bonds, lattice stress, or a divergent surface potential, and it is achieved by a cooperative modification of the atomic and electronic structure. Here, we combined first-principles calculations and surface techniques (scanning tunneling microscopy, non-contact atomic force microscopy, scanning tunneling spectroscopy) to report that the repulsion between negatively charged polaronic quasiparticles, formed by the interaction between excess electrons and the lattice phonon field, plays a key role in surface reconstructions. As a paradigmatic example, we explain the (1$\times$1) to (1$\times$2) transition in rutile TiO$_2$(110).},
author = {Reticcioli, Michele and Setvin, Martin and Hao, Xianfeng and Flauger, Peter and Kresse, Georg and Schmid, Michael and Diebold, Ulrike and Franchini, Cesare},
doi = {10.1103/PhysRevX.7.031053},
issn = {21603308},
journal = {Physical Review X},
month = {sep},
number = {3},
pages = {031053},
title = {{Polaron-driven surface reconstructions}},
url = {https://link.aps.org/doi/10.1103/PhysRevX.7.031053},
volume = {7},
year = {2017}
}





@article{Reticcioli2017b,
abstract = {We present an ab initio study of Ru substitution in two different compounds, BaFe$_2$As$_2$ and LaFeAsO, pure and F doped. Despite the many similarities among them, Ru substitution has very different effects on these compounds. By means of an unfolding technique, which allows us to trace back the electronic states into the primitive cell of the pure compounds, we are able to disentangle the effects brought by the local structural deformations and by the impurity potential to the states at the Fermi level. Our results are compared with available experiments and show (i) satisfying agreement of the calculated electronic properties with experiments, confirming the presence of a magnetic order on a short-range scale, and (ii) Fermi surfaces strongly dependent on the internal structural parameters, more than on the impurity potential. These results enter a widely discussed field in the literature and provide a better understanding of the role of Ru in iron pnictides: although isovalent to Fe, the Ru-Fe substitution leads to changes in the band structure at the Fermi level mainly related to local structural modifications.},
%archivePrefix = {arXiv},
%arxivId = {1701.02498},
author = {Reticcioli, M. and Profeta, G. and Franchini, C. and Continenza, A.},
doi = {10.1103/PhysRevB.95.214510},
%eprint = {1701.02498},
issn = {24699969},
journal = {Physical Review B},
number = {21},
pages = {214510},
title = {{Ru doping in iron-based pnictides: The "unfolded" dominant role of structural effects for superconductivity}},
url = {http://link.aps.org/doi/10.1103/PhysRevB.95.214510},
volume = {95},
year = {2017}
}





@article{Reticcioli2016a,
abstract = {The use of lattice cells in real space that are arbitrarily larger than the primitive one, is nowadays more and more often required by ab initio calculations to study disorder, vacancy or doping effects in real materials. This leads, however, to complex band structures which are hard to interpret. Therefore an unfolding procedure is sought for in order to obtain useful data, directly comparable with experimental results, such as angle-resolved photoemission spectroscopy measurements. Here, we present an extension of the unfolding procedure recently implemented in the VASP code, which includes a projection scheme that leads to a full reconstruction of the primitive space. As a test case, we apply this newly implemented scheme to the Ru-doped BaFe$_2$As$_2$ superconducting compound. The results provide a clear description of the effective electronic band structure in the conventional Brillouin zone, highlighting the crucial role played by doping in this compound.},
author = {Reticcioli, M. and Profeta, G. and Franchini, C. and Continenza, A.},
doi = {10.1088/1742-6596/689/1/012027},
issn = {17426596},
journal = {Journal of Physics: Conference Series},
number = {1},
pages = {012027},
title = {{Effective band structure of Ru-doped BaFe$_2$As$_2$}},
url = {http://stacks.iop.org/1742-6596/689/i=1/a=012027?key=crossref.b8860a0b55aa23ea7909259273a350ae},
volume = {689},
year = {2016}
}

	


@article{Liu2016,
abstract = {We study the effects of dilute La and Rh substitutional doping on the electronic structure of the relativistic Mott insulator Sr$_2$IrO$_4$ using fully relativistic and magnetically noncollinear density functional theory with the inclusion of an on-site Hubbard U. To model doping effects, we have adopted the supercell approach, that allows for a realistic treatment of structural relaxations and electronic effects beyond a purely rigid band approach. By means of the band unfolding technique we have computed the spectral function and constructed the effective band structure and Fermi surface (FS) in the primitive cell, which are readily comparable with available experimental data. Our calculations clearly indicate that La and Rh doping can be interpreted as effective electron and (fractional) hole doping, respectively. We found that both electron and hole doping induce an insulating-to-metal transition (IMT) but with different characteristics. In Sr2-xLaxIrO4 the IMT is accompanied by a moderate renormalization of the electronic correlation substantiated by a reduction of the effective on-site Coulomb repulsion U-J from 1.6 eV (x=0) to 1.4 eV (metallic regime of x=12.5%). The progressive closing of the relativistic Mott gap leads to the emergence of connected elliptical electron pockets at ($\pi$/2,$\pi$/2) and less intense features at X on the Fermi surface. The average ordered magnetic moment is slightly reduced upon doping, but the canted antiferromagnetic state is perturbed on the Ir-O planes located near the La atoms. The substitution of Ir with the nominally isovalent Rh is accompanied by a substantial hole transfer from the Rh site to the nearest-neighbor Ir sites. This shifts down the chemical potential, creates almost circular disconnected hole pockets in the FS, and establishes the emergence of a two-dimensional metallic state formed by conducting Rh planes intercalated by insulating Ir planes. Finally, our data indicate that hole doping causes a flipping of the in-plane net ferromagnetic moment on the Rh plane and induces a magnetic transition from the antiferromagnetic (AF)-I to the AF-II ordering.},
%archivePrefix = {arXiv},
%arxivId = {1606.09112},
author = {Liu, Peitao and Reticcioli, Michele and Kim, Bongjae and Continenza, Alessandra and Kresse, Georg and Sarma, D. D. and Chen, Xing Qiu and Franchini, Cesare},
doi = {10.1103/PhysRevB.94.195145},
%eprint = {1606.09112},
issn = {24699969},
journal = {Physical Review B},
number = {19},
pages = {195145},
title = {{Electron and hole doping in the relativistic Mott insulator Sr$_2$IrO$_4$: A first-principles study using band unfolding technique}},
url = {http://link.aps.org/doi/10.1103/PhysRevB.94.195145},
volume = {94},
year = {2016}
}


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In order to keep using Mendeley with BibBase past April\n        14th, you need to:\n        <ol>\n          <li>renew the authorization for BibBase on Mendeley, and</li>\n          <li>update the BibBase URL\n            in your page the same way you did when you initially set up\n            this page.\n          </li>\n        </ol>\n      </p>\n\n      <p>\n        <a href=\"http://bibbase.org/cgi-bin/mendeley2/get.py\">\n          <i class=\"fa fa-angle-double-right\"></i>\n          Fix it now</a>\n      </p>\n    </div>\n\n  </div>\n\n\n  <div id=\"bibbase_body\">\n    \n  \n  <div class=\"bibbase_group_whole\" id=\"group_2024\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2024')\"\n      onkeypress=\"toggleGroup('group_2024')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2024</span>\n      <span class=\"bibbase_group_count\">\n        \n        (1)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"birschitzky-sokolovic-prezzi-palotas-setvin-diebold-reticcioli-franchini-machinelearningbasedpredictionofpolaronvacancypatternsonthetio2110surface-2024\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://arxiv.org/abs/2401.12042\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'birschitzky-sokolovic-prezzi-palotas-setvin-diebold-reticcioli-franchini-machinelearningbasedpredictionofpolaronvacancypatternsonthetio2110surface-2024', 'http://arxiv.org/abs/2401.12042', event);\">\n    Machine Learning Based Prediction of Polaron-Vacancy Patterns on the TiO$_2$(110) Surface.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Viktor C. Birschitzky,  Igor Sokolovic,  Michael Prezzi,  Krisztian Palotas,  Martin Setvin,  Ulrike Diebold,  Michele Reticcioli,  &amp;  Cesare Franchini.\n</span>\n\n  \n\n</span>\n\n  <i>arXiv</i>, 2(110). jan 2024.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://arxiv.org/abs/2401.12042\"\n     onclick=\"log_download('birschitzky-sokolovic-prezzi-palotas-setvin-diebold-reticcioli-franchini-machinelearningbasedpredictionofpolaronvacancypatternsonthetio2110surface-2024', 'http://arxiv.org/abs/2401.12042', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Machine Learning Based Prediction of Polaron-Vacancy Patterns on the TiO$_2$(110) Surface [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/birschitzky-sokolovic-prezzi-palotas-setvin-diebold-reticcioli-franchini-machinelearningbasedpredictionofpolaronvacancypatternsonthetio2110surface-2024\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('birschitzky-sokolovic-prezzi-palotas-setvin-diebold-reticcioli-franchini-machinelearningbasedpredictionofpolaronvacancypatternsonthetio2110surface-2024')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Birschitzky2024,\nabstract = {The multifaceted physics of oxides is shaped by their composition and the presence of defects, which are often accompanied by the formation of polarons. The simultaneous presence of polarons and defects, and their complex interactions, pose challenges for first-principles simulations and experimental techniques. In this study, we leverage machine learning and a first-principles database to analyze the distribution of surface oxygen vacancies (V$_{\\rm O}$) and induced small polarons on rutile TiO$_2$(110), effectively disentangling the interactions between polarons and defects. By combining neural-network supervised learning and simulated annealing, we elucidate the inhomogeneous V$_{\\rm O}$ distribution observed in scanning probe microscopy (SPM). Our innovative approach allows us to understand and predict defective surface patterns at previously inaccessible length scales, identifying the specific role of individual types of defects. Specifically, surface-polaron-stabilizing V$_{\\rm O}$-configurations are identified, which could have consequences for surface reactivity.},\narchivePrefix = {arXiv},\narxivId = {2401.12042},\nauthor = {Birschitzky, Viktor C. and Sokolovic, Igor and Prezzi, Michael and Palotas, Krisztian and Setvin, Martin and Diebold, Ulrike and Reticcioli, Michele and Franchini, Cesare},\neprint = {2401.12042},\njournal = {arXiv},\nmonth = {jan},\nnumber = {110},\ntitle = {{Machine Learning Based Prediction of Polaron-Vacancy Patterns on the TiO$_2$(110) Surface}},\nurl = {http://arxiv.org/abs/2401.12042},\nvolume = {2},\nyear = {2024}\n}\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The multifaceted physics of oxides is shaped by their composition and the presence of defects, which are often accompanied by the formation of polarons. The simultaneous presence of polarons and defects, and their complex interactions, pose challenges for first-principles simulations and experimental techniques. In this study, we leverage machine learning and a first-principles database to analyze the distribution of surface oxygen vacancies (V$_{m̊ O}$) and induced small polarons on rutile TiO$_2$(110), effectively disentangling the interactions between polarons and defects. By combining neural-network supervised learning and simulated annealing, we elucidate the inhomogeneous V$_{m̊ O}$ distribution observed in scanning probe microscopy (SPM). Our innovative approach allows us to understand and predict defective surface patterns at previously inaccessible length scales, identifying the specific role of individual types of defects. Specifically, surface-polaron-stabilizing V$_{m̊ O}$-configurations are identified, which could have consequences for surface reactivity.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2023\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2023')\"\n      onkeypress=\"toggleGroup('group_2023')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2023</span>\n      <span class=\"bibbase_group_count\">\n        \n        (5)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"parzer-garmroudi-riss-reticcioli-podloucky-stgerpollach-mori-bauer-semiconductingheuslercompoundsbeyondtheslaterpaulingrule-2023\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Semiconducting Heusler compounds beyond the Slater-Pauling rule.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Michael Parzer,  Fabian Garmroudi,  Alexander Riss,  Michele Reticcioli,  Raimund Podloucky,  Michael Stöger-Pollach,  Takao Mori,  &amp;  Ernst Bauer.\n</span>\n\n  \n\n</span>\n\n   2023.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/parzer-garmroudi-riss-reticcioli-podloucky-stgerpollach-mori-bauer-semiconductingheuslercompoundsbeyondtheslaterpaulingrule-2023\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('parzer-garmroudi-riss-reticcioli-podloucky-stgerpollach-mori-bauer-semiconductingheuslercompoundsbeyondtheslaterpaulingrule-2023')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@unpublished{Parzer2023,\n   abstract = {Named after their discoverer, Friedrich Heusler, over 100 years ago, Heusler compounds have nowadays emerged as an important class of functional materials providing a rich playground for fundamental and applied materials research. The so-called Slater-Pauling rule dictates the magnetic and electronic structure of the numerous members of the Heusler family and represents a well-known guiding principle in the search for Heusler semiconductors. Here, we report an unprecedented violation of this rule and the discovery of novel Heusler-type semiconductors with promising thermoelectric properties. Employing density functional theory methods, we theoretically predict the occurrence of non-magnetic semiconducting ground states in various highly off-stoichiometric full-Heusler alloys. This trend is confirmed experimentally by thermoelectric transport measurements on a multitude of Fe2-2xV1-xAl1+3x samples with varying stoichiometry, inhibiting Al antisite defects on the Fe and V sublattices. Our work presents a paradigm to tune the band gap of full-Heusler compounds by ultrahigh off-stoichiometry and introduces a hitherto unexplored class of thermo-electric semiconductors.},\n   author = {Michael Parzer and Fabian Garmroudi and Alexander Riss and Michele Reticcioli and Raimund Podloucky and Michael Stöger-Pollach and Takao Mori and Ernst Bauer},\n   title = {Semiconducting Heusler compounds beyond the Slater-Pauling rule},\n   year = {2023},\n}\n\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Named after their discoverer, Friedrich Heusler, over 100 years ago, Heusler compounds have nowadays emerged as an important class of functional materials providing a rich playground for fundamental and applied materials research. The so-called Slater-Pauling rule dictates the magnetic and electronic structure of the numerous members of the Heusler family and represents a well-known guiding principle in the search for Heusler semiconductors. Here, we report an unprecedented violation of this rule and the discovery of novel Heusler-type semiconductors with promising thermoelectric properties. Employing density functional theory methods, we theoretically predict the occurrence of non-magnetic semiconducting ground states in various highly off-stoichiometric full-Heusler alloys. This trend is confirmed experimentally by thermoelectric transport measurements on a multitude of Fe2-2xV1-xAl1+3x samples with varying stoichiometry, inhibiting Al antisite defects on the Fe and V sublattices. Our work presents a paradigm to tune the band gap of full-Heusler compounds by ultrahigh off-stoichiometry and introduces a hitherto unexplored class of thermo-electric semiconductors.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"tresca-forcella-angeletti-ranalli-franchini-reticcioli-profeta-evidenceofmolecularhydrogeninthendopedluh3systemapossiblepathtosuperconductivity-2023\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Cesare Tresca,  Pietro Maria Forcella,  Andrea Angeletti,  Luigi Ranalli,  Cesare Franchini,  Michele Reticcioli,  &amp;  Gianni Profeta.\n</span>\n\n  \n\n</span>\n\n   2023.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/tresca-forcella-angeletti-ranalli-franchini-reticcioli-profeta-evidenceofmolecularhydrogeninthendopedluh3systemapossiblepathtosuperconductivity-2023\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('tresca-forcella-angeletti-ranalli-franchini-reticcioli-profeta-evidenceofmolecularhydrogeninthendopedluh3systemapossiblepathtosuperconductivity-2023')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@misc{tresca2023arxiv,\n      title={Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?}, \n      abstract= { The report of near-ambient superconductivity in nitrogen-doped lutetium hydrides could represent an epochal discovery, awaited for more than a century, possibly leading to inconceivable scientific and technological implications. However, after months since the first report, clear experimental and theoretical confirmations are yet to come: The initially proposed compound structure fails to explain the superconducting behavior, calling for a shift in perspective. By means of machine-learning-accelerated force-field molecular dynamics, we explore the formation of H2 molecules in nitrogen-doped lutetium hydride, demonstrating the active role of nitrogen in stabilizing this phase. Our density functional theory calculations show that the presence of hydrogen molecules leads to a dynamically stable structure, characterized by a superconducting phase requiring no applied pressure, although the predicted temperatures are still much lower than room temperature. We believe that the possibility to stabilize hydrogen in molecular form represents a new route to explore disordered phases in hydrides and their transport properties at near ambient conditions. },\n      author={Cesare Tresca and Pietro Maria Forcella and Andrea Angeletti and Luigi Ranalli and Cesare Franchini and Michele Reticcioli and Gianni Profeta},\n      year={2023},\n      eprint={2308.03619},\n      archivePrefix={arXiv}\n}\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The report of near-ambient superconductivity in nitrogen-doped lutetium hydrides could represent an epochal discovery, awaited for more than a century, possibly leading to inconceivable scientific and technological implications. However, after months since the first report, clear experimental and theoretical confirmations are yet to come: The initially proposed compound structure fails to explain the superconducting behavior, calling for a shift in perspective. By means of machine-learning-accelerated force-field molecular dynamics, we explore the formation of H2 molecules in nitrogen-doped lutetium hydride, demonstrating the active role of nitrogen in stabilizing this phase. Our density functional theory calculations show that the presence of hydrogen molecules leads to a dynamically stable structure, characterized by a superconducting phase requiring no applied pressure, although the predicted temperatures are still much lower than room temperature. We believe that the possibility to stabilize hydrogen in molecular form represents a new route to explore disordered phases in hydrides and their transport properties at near ambient conditions. \n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"redondo-reticcioli-gabriel-wrana-ellinger-riva-franceschi-rheinfrank-etal-realspaceinvestigationofpolaronsinhematitefe2o3-2023\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  Real-space investigation of polarons in hematite Fe$_2$O$_3$.\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Jesus Redondo,  Michele Reticcioli,  Vit Gabriel,  Dominik Wrana,  Florian Ellinger,  Michele Riva,  Giada Franceschi,  Erik Rheinfrank,  Igor Sokolovic,  Zdenek Jakub,  Florian Kraushofer,  Aji Alexander,  Laerte L. Patera,  Jascha Repp,  Michael Schmid,  Ulrike Diebold,  Gareth S. Parkinson,  Cesare Franchini,  Pavel Kocan,  &amp;  Martin Setvin.\n</span>\n\n  \n\n</span>\n\n   2023.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/redondo-reticcioli-gabriel-wrana-ellinger-riva-franceschi-rheinfrank-etal-realspaceinvestigationofpolaronsinhematitefe2o3-2023\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('redondo-reticcioli-gabriel-wrana-ellinger-riva-franceschi-rheinfrank-etal-realspaceinvestigationofpolaronsinhematitefe2o3-2023')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@misc{Redondo2023,\n      title={Real-space investigation of polarons in hematite Fe$_2$O$_3$}, \n      author={Jesus Redondo and Michele Reticcioli and Vit Gabriel and Dominik Wrana and Florian Ellinger and Michele Riva and Giada Franceschi and Erik Rheinfrank and Igor Sokolovic and Zdenek Jakub and Florian Kraushofer and Aji Alexander and Laerte L. Patera and Jascha Repp and Michael Schmid and Ulrike Diebold and Gareth S. Parkinson and Cesare Franchini and Pavel Kocan and Martin Setvin},\n      year={2023},\n      eprint={2303.17945},\n      archivePrefix={arXiv}\n}\n\n</pre>\n</div>\n\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"ellinger-shafiq-ahmad-reticcioli-franchini-smallpolaronformationonthenbdopedsrtio3001surface-2023\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://link.aps.org/doi/10.1103/PhysRevMaterials.7.064602\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'ellinger-shafiq-ahmad-reticcioli-franchini-smallpolaronformationonthenbdopedsrtio3001surface-2023', 'https://link.aps.org/doi/10.1103/PhysRevMaterials.7.064602', event);\">\n    Small Polaron Formation on the Nb-doped SrTiO$_{3}$(001) Surface.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Florian Ellinger,  Muhammad Shafiq,  Iftikhar Ahmad,  Michele Reticcioli,  &amp;  Cesare Franchini.\n</span>\n\n  \n\n</span>\n\n  <i>Phys. Rev. Mater.</i>, 7: 064602. Jun 2023.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://link.aps.org/doi/10.1103/PhysRevMaterials.7.064602\"\n     onclick=\"log_download('ellinger-shafiq-ahmad-reticcioli-franchini-smallpolaronformationonthenbdopedsrtio3001surface-2023', 'https://link.aps.org/doi/10.1103/PhysRevMaterials.7.064602', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Small Polaron Formation on the Nb-doped SrTiO$_{3}$(001) Surface [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PhysRevMaterials.7.064602\"\n     onclick=\"log_download('ellinger-shafiq-ahmad-reticcioli-franchini-smallpolaronformationonthenbdopedsrtio3001surface-2023', 'http://doi.org/10.1103/PhysRevMaterials.7.064602', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/ellinger-shafiq-ahmad-reticcioli-franchini-smallpolaronformationonthenbdopedsrtio3001surface-2023\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('ellinger-shafiq-ahmad-reticcioli-franchini-smallpolaronformationonthenbdopedsrtio3001surface-2023')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Ellinger2022,\ntitle = {{Small Polaron Formation on the Nb-doped SrTiO$_{3}$(001) Surface}},\n  author = {Ellinger, Florian and Shafiq, Muhammad and Ahmad, Iftikhar and Reticcioli, Michele and Franchini, Cesare},\nabstract = {The cubic perovsike strontium titanate SrTiO$_3$ (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced to this material, e.g., through doping or atomic defects, STO tends to host polarons: Quasi-particles formed by excess charge carriers coupling with the crystal phonon field. Their presence alters the materials properties, and is a key for many applications. Considering that polarons form preferentially on or near surfaces, we study small polaron formation at the TiO$_2$ termination of the STO(001) surface via density functional theory calculations. We model several supercell slabs of Nb-doped and undoped STO(001) surfaces with increasing size, also considering the recently observed as-cleaved TiO$_2$ terminated surface hosting Sr-adatoms. Our findings suggest that small polarons become less stable at low concentrations of Nb-doping, in analogy with polarons localized in the bulk. Further, we inspect the stability of different polaron configurations with respect to Nb- and Sr-impurities, and discuss their spectroscopic properties.},\narchivePrefix = {arXiv},\narxivId = {2208.10624},\neprint = {2208.10624},\n  journal = {Phys. Rev. Mater.},\n  volume = {7},\n  issue = {6},\n  pages = {064602},\n  numpages = {9},\n  year = {2023},\n  month = {Jun},\n  publisher = {American Physical Society},\n  doi = {10.1103/PhysRevMaterials.7.064602},\n  url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.7.064602}\n}\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The cubic perovsike strontium titanate SrTiO$_3$ (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced to this material, e.g., through doping or atomic defects, STO tends to host polarons: Quasi-particles formed by excess charge carriers coupling with the crystal phonon field. Their presence alters the materials properties, and is a key for many applications. Considering that polarons form preferentially on or near surfaces, we study small polaron formation at the TiO$_2$ termination of the STO(001) surface via density functional theory calculations. We model several supercell slabs of Nb-doped and undoped STO(001) surfaces with increasing size, also considering the recently observed as-cleaved TiO$_2$ terminated surface hosting Sr-adatoms. Our findings suggest that small polarons become less stable at low concentrations of Nb-doping, in analogy with polarons localized in the bulk. Further, we inspect the stability of different polaron configurations with respect to Nb- and Sr-impurities, and discuss their spectroscopic properties.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"corrias-papa-sokolovi-birschitzky-gorfer-setvin-schmid-diebold-etal-automatedrealspacelatticeextractionforatomicforcemicroscopyimages-2023\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://dx.doi.org/10.1088/2632-2153/acb5e0\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'corrias-papa-sokolovi-birschitzky-gorfer-setvin-schmid-diebold-etal-automatedrealspacelatticeextractionforatomicforcemicroscopyimages-2023', 'https://dx.doi.org/10.1088/2632-2153/acb5e0', event);\">\n    Automated real-space lattice extraction for atomic force microscopy images.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Marco Corrias,  Lorenzo Papa,  Igor Sokolović,  Viktor Birschitzky,  Alexander Gorfer,  Martin Setvin,  Michael Schmid,  Ulrike Diebold,  Michele Reticcioli,  &amp;  Cesare Franchini.\n</span>\n\n  \n\n</span>\n\n  <i>Machine Learning: Science and Technology</i>, 4(1): 015015. feb 2023.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://dx.doi.org/10.1088/2632-2153/acb5e0\"\n     onclick=\"log_download('corrias-papa-sokolovi-birschitzky-gorfer-setvin-schmid-diebold-etal-automatedrealspacelatticeextractionforatomicforcemicroscopyimages-2023', 'https://dx.doi.org/10.1088/2632-2153/acb5e0', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Automated real-space lattice extraction for atomic force microscopy images [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1088/2632-2153/acb5e0\"\n     onclick=\"log_download('corrias-papa-sokolovi-birschitzky-gorfer-setvin-schmid-diebold-etal-automatedrealspacelatticeextractionforatomicforcemicroscopyimages-2023', 'http://doi.org/10.1088/2632-2153/acb5e0', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/corrias-papa-sokolovi-birschitzky-gorfer-setvin-schmid-diebold-etal-automatedrealspacelatticeextractionforatomicforcemicroscopyimages-2023\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('corrias-papa-sokolovi-birschitzky-gorfer-setvin-schmid-diebold-etal-automatedrealspacelatticeextractionforatomicforcemicroscopyimages-2023')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Corrias2023,\ndoi = {10.1088/2632-2153/acb5e0},\nurl = {https://dx.doi.org/10.1088/2632-2153/acb5e0},\nyear = {2023},\nmonth = {feb},\npublisher = {IOP Publishing},\nvolume = {4},\nnumber = {1},\npages = {015015},\nauthor = {Marco Corrias and Lorenzo Papa and Igor Sokolović and Viktor Birschitzky and Alexander Gorfer and Martin Setvin and Michael Schmid and Ulrike Diebold and Michele Reticcioli and Cesare Franchini},\ntitle = {Automated real-space lattice extraction for atomic force microscopy images},\njournal = {Machine Learning: Science and Technology},\nabstract = {Analyzing atomically resolved images is a time-consuming process requiring solid experience and substantial human intervention. In addition, the acquired images contain a large amount of information such as crystal structure, presence and distribution of defects, and formation of domains, which need to be resolved to understand a material’s surface structure. Therefore, machine learning techniques have been applied in scanning probe and electron microscopies during the last years, aiming for automatized and efficient image analysis. This work introduces a free and open source tool (AiSurf: Automated Identification of Surface Images) developed to inspect atomically resolved images via scale-invariant feature transform and clustering algorithms. AiSurf extracts primitive lattice vectors, unit cells, and structural distortions from the original image, with no pre-assumption on the lattice and minimal user intervention. The method is applied to various atomically resolved non-contact atomic force microscopy images of selected surfaces with different levels of complexity: anatase TiO2(101), oxygen deficient rutile TiO2(110) with and without CO adsorbates, SrTiO3(001) with Sr vacancies and graphene with C vacancies. The code delivers excellent results and is tested against atom misclassification and artifacts, thereby facilitating the interpretation of scanning probe microscopy images.}\n}\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Analyzing atomically resolved images is a time-consuming process requiring solid experience and substantial human intervention. In addition, the acquired images contain a large amount of information such as crystal structure, presence and distribution of defects, and formation of domains, which need to be resolved to understand a material’s surface structure. Therefore, machine learning techniques have been applied in scanning probe and electron microscopies during the last years, aiming for automatized and efficient image analysis. This work introduces a free and open source tool (AiSurf: Automated Identification of Surface Images) developed to inspect atomically resolved images via scale-invariant feature transform and clustering algorithms. AiSurf extracts primitive lattice vectors, unit cells, and structural distortions from the original image, with no pre-assumption on the lattice and minimal user intervention. The method is applied to various atomically resolved non-contact atomic force microscopy images of selected surfaces with different levels of complexity: anatase TiO2(101), oxygen deficient rutile TiO2(110) with and without CO adsorbates, SrTiO3(001) with Sr vacancies and graphene with C vacancies. The code delivers excellent results and is tested against atom misclassification and artifacts, thereby facilitating the interpretation of scanning probe microscopy images.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2022\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2022')\"\n      onkeypress=\"toggleGroup('group_2022')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2022</span>\n      <span class=\"bibbase_group_count\">\n        \n        (7)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"garmroudi-parzer-riss-beyer-khmelevskyi-mori-reticcioli-bauer-largethermoelectricpowerfactorsbyopeningthebandgapinsemimetallicheusleralloys-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://linkinghub.elsevier.com/retrieve/pii/S2542529322001407\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'garmroudi-parzer-riss-beyer-khmelevskyi-mori-reticcioli-bauer-largethermoelectricpowerfactorsbyopeningthebandgapinsemimetallicheusleralloys-2022', 'https://linkinghub.elsevier.com/retrieve/pii/S2542529322001407', event);\">\n    Large thermoelectric power factors by opening the band gap in semimetallic Heusler alloys.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Fabian Garmroudi,  Michael Parzer,  Alexander Riss,  Simon Beyer,  Sergii Khmelevskyi,  Takao Mori,  Michele Reticcioli,  &amp;  Ernst Bauer.\n</span>\n\n  \n\n</span>\n\n  <i>Materials Today Physics</i>,100742. jun 2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://linkinghub.elsevier.com/retrieve/pii/S2542529322001407\"\n     onclick=\"log_download('garmroudi-parzer-riss-beyer-khmelevskyi-mori-reticcioli-bauer-largethermoelectricpowerfactorsbyopeningthebandgapinsemimetallicheusleralloys-2022', 'https://linkinghub.elsevier.com/retrieve/pii/S2542529322001407', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Large thermoelectric power factors by opening the band gap in semimetallic Heusler alloys [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1016/j.mtphys.2022.100742\"\n     onclick=\"log_download('garmroudi-parzer-riss-beyer-khmelevskyi-mori-reticcioli-bauer-largethermoelectricpowerfactorsbyopeningthebandgapinsemimetallicheusleralloys-2022', 'http://doi.org/10.1016/j.mtphys.2022.100742', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/garmroudi-parzer-riss-beyer-khmelevskyi-mori-reticcioli-bauer-largethermoelectricpowerfactorsbyopeningthebandgapinsemimetallicheusleralloys-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('garmroudi-parzer-riss-beyer-khmelevskyi-mori-reticcioli-bauer-largethermoelectricpowerfactorsbyopeningthebandgapinsemimetallicheusleralloys-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Garmroudi2022b,\nauthor = {Garmroudi, Fabian and Parzer, Michael and Riss, Alexander and Beyer, Simon and Khmelevskyi, Sergii and Mori, Takao and Reticcioli, Michele and Bauer, Ernst},\ndoi = {10.1016/j.mtphys.2022.100742},\nissn = {25425293},\njournal = {Materials Today Physics},\nmonth = {jun},\npages = {100742},\ntitle = {{Large thermoelectric power factors by opening the band gap in semimetallic Heusler alloys}},\nurl = {https://linkinghub.elsevier.com/retrieve/pii/S2542529322001407},\nyear = {2022}\n}\n\n\n\n</pre>\n</div>\n\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"sombut-puntscher-atzmueller-jakub-reticcioli-meier-parkinson-franchini-roleofpolaronsinsingleatomcatalystscasestudyofme1au1pt1andrh1ontio2110-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://arxiv.org/abs/2204.06991 https://link.springer.com/10.1007/s11244-022-01651-0\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'sombut-puntscher-atzmueller-jakub-reticcioli-meier-parkinson-franchini-roleofpolaronsinsingleatomcatalystscasestudyofme1au1pt1andrh1ontio2110-2022', 'http://arxiv.org/abs/2204.06991 https://link.springer.com/10.1007/s11244-022-01651-0', event);\">\n    Role of Polarons in Single-Atom Catalysts: Case Study of Me1 [Au1, Pt1, and Rh1] on TiO2(110).\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Panukorn Sombut,  Lena Puntscher,  Marlene Atzmueller,  Zdenek Jakub,  Michele Reticcioli,  Matthias Meier,  Gareth S Parkinson,  &amp;  Cesare Franchini.\n</span>\n\n  \n\n</span>\n\n  <i>Topics in Catalysis</i>, 2(110): 1–16. jun 2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://arxiv.org/abs/2204.06991 https://link.springer.com/10.1007/s11244-022-01651-0\"\n     onclick=\"log_download('sombut-puntscher-atzmueller-jakub-reticcioli-meier-parkinson-franchini-roleofpolaronsinsingleatomcatalystscasestudyofme1au1pt1andrh1ontio2110-2022', 'http://arxiv.org/abs/2204.06991 https://link.springer.com/10.1007/s11244-022-01651-0', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Role of Polarons in Single-Atom Catalysts: Case Study of Me1 [Au1, Pt1, and Rh1] on TiO2(110) [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1007/s11244-022-01651-0\"\n     onclick=\"log_download('sombut-puntscher-atzmueller-jakub-reticcioli-meier-parkinson-franchini-roleofpolaronsinsingleatomcatalystscasestudyofme1au1pt1andrh1ontio2110-2022', 'http://doi.org/10.1007/s11244-022-01651-0', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/sombut-puntscher-atzmueller-jakub-reticcioli-meier-parkinson-franchini-roleofpolaronsinsingleatomcatalystscasestudyofme1au1pt1andrh1ontio2110-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('sombut-puntscher-atzmueller-jakub-reticcioli-meier-parkinson-franchini-roleofpolaronsinsingleatomcatalystscasestudyofme1au1pt1andrh1ontio2110-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Sombut2022,\nabstract = {The local environment of metal-oxide supported single-atom catalysts plays a decisive role in the surface reactivity and related catalytic properties. The study of such systems is complicated by the presence of point defects on the surface, which are often associated with the localization of excess charge in the form of polarons. This can affect the stability, the electronic configuration, and the local geometry of the adsorbed adatoms. In this work, through the use of density functional theory and surface-sensitive experiments, we study the adsorption of Rh 1 , Pt 1 , and Au 1 metals on the reduced TiO 2 (110) surface, a prototypical polaronic material. A systematic analysis of the adsorption configurations and oxidation states of the adsorbed metals reveals different types of couplings between adsorbates and polarons. As confirmed by scanning tunneling microscopy measurements, the favored Pt 1 and Au 1 adsorption at oxygen vacancy sites is associated with a strong electronic charge transfer from polaronic states to adatom orbitals, which results in a reduction of the adsorbed metal. In contrast, the Rh 1 adatoms interact weakly with the excess charge, which leaves the polarons largely unaffected. Our results show that an accurate understanding of the properties of single-atom catalysts on oxide surfaces requires a careful account of the interplay between adatoms, vacancy sites, and polarons.},\narchivePrefix = {arXiv},\narxivId = {2204.06991},\nauthor = {Sombut, Panukorn and Puntscher, Lena and Atzmueller, Marlene and Jakub, Zdenek and Reticcioli, Michele and Meier, Matthias and Parkinson, Gareth S and Franchini, Cesare},\ndoi = {10.1007/s11244-022-01651-0},\neprint = {2204.06991},\nissn = {1022-5528},\njournal = {Topics in Catalysis},\nkeywords = {110,density functional theory,polarons,single-atom catalysis,surface and scanning probe,tio 2},\nmonth = {jun},\nnumber = {110},\npages = {1--16},\ntitle = {{Role of Polarons in Single-Atom Catalysts: Case Study of Me1 [Au1, Pt1, and Rh1] on TiO2(110)}},\nurl = {http://arxiv.org/abs/2204.06991 https://link.springer.com/10.1007/s11244-022-01651-0},\nvolume = {2},\nyear = {2022}\n}\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The local environment of metal-oxide supported single-atom catalysts plays a decisive role in the surface reactivity and related catalytic properties. The study of such systems is complicated by the presence of point defects on the surface, which are often associated with the localization of excess charge in the form of polarons. This can affect the stability, the electronic configuration, and the local geometry of the adsorbed adatoms. In this work, through the use of density functional theory and surface-sensitive experiments, we study the adsorption of Rh 1 , Pt 1 , and Au 1 metals on the reduced TiO 2 (110) surface, a prototypical polaronic material. A systematic analysis of the adsorption configurations and oxidation states of the adsorbed metals reveals different types of couplings between adsorbates and polarons. As confirmed by scanning tunneling microscopy measurements, the favored Pt 1 and Au 1 adsorption at oxygen vacancy sites is associated with a strong electronic charge transfer from polaronic states to adatom orbitals, which results in a reduction of the adsorbed metal. In contrast, the Rh 1 adatoms interact weakly with the excess charge, which leaves the polarons largely unaffected. Our results show that an accurate understanding of the properties of single-atom catalysts on oxide surfaces requires a careful account of the interplay between adatoms, vacancy sites, and polarons.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"wang-reticcioli-jakub-sokolovi-meier-boatner-schmid-parkinson-etal-surfacechemistryonapolarizablesurfacecouplingofcowithktao3001-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://www.science.org/doi/10.1126/sciadv.abq1433\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'wang-reticcioli-jakub-sokolovi-meier-boatner-schmid-parkinson-etal-surfacechemistryonapolarizablesurfacecouplingofcowithktao3001-2022', 'https://www.science.org/doi/10.1126/sciadv.abq1433', event);\">\n    Surface chemistry on a polarizable surface: Coupling of CO with KTaO 3 (001).\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Zhichang Wang,  Michele Reticcioli,  Zdenek Jakub,  Igor Sokolović,  Matthias Meier,  Lynn A. Boatner,  Michael Schmid,  Gareth S. Parkinson,  Ulrike Diebold,  Cesare Franchini,  &amp;  Martin Setvin.\n</span>\n\n  \n\n</span>\n\n  <i>Science Advances</i>, 8(33): 2–8. aug 2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://www.science.org/doi/10.1126/sciadv.abq1433\"\n     onclick=\"log_download('wang-reticcioli-jakub-sokolovi-meier-boatner-schmid-parkinson-etal-surfacechemistryonapolarizablesurfacecouplingofcowithktao3001-2022', 'https://www.science.org/doi/10.1126/sciadv.abq1433', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Surface chemistry on a polarizable surface: Coupling of CO with KTaO 3 (001) [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1126/sciadv.abq1433\"\n     onclick=\"log_download('wang-reticcioli-jakub-sokolovi-meier-boatner-schmid-parkinson-etal-surfacechemistryonapolarizablesurfacecouplingofcowithktao3001-2022', 'http://doi.org/10.1126/sciadv.abq1433', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/wang-reticcioli-jakub-sokolovi-meier-boatner-schmid-parkinson-etal-surfacechemistryonapolarizablesurfacecouplingofcowithktao3001-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('wang-reticcioli-jakub-sokolovi-meier-boatner-schmid-parkinson-etal-surfacechemistryonapolarizablesurfacecouplingofcowithktao3001-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Wang2022,\nabstract = {Polarizable materials attract attention in catalysis because they have a free parameter for tuning chemical reactivity. Their surfaces entangle the dielectric polarization with surface polarity, excess charge, and orbital hybridization. How this affects individual adsorbed molecules is shown for the incipient ferroelectric perovskite KTaO 3 . This intrinsically polar material cleaves along (001) into KO- and TaO 2 -terminated surface domains. At TaO 2 terraces, the polarity-compensating excess electrons form a two-dimensional electron gas and can also localize by coupling to ferroelectric distortions. TaO 2 terraces host two distinct types of CO molecules, adsorbed at equivalent lattice sites but charged differently as seen in atomic force microscopy/scanning tunneling microscopy. Temperature-programmed desorption shows substantially stronger binding of the charged CO; in density functional theory calculations, the excess charge favors a bipolaronic configuration coupled to the CO. These results pinpoint how adsorption states couple to ferroelectric polarization.},\nauthor = {Wang, Zhichang and Reticcioli, Michele and Jakub, Zdenek and Sokolovi{\\&#x27;{c}}, Igor and Meier, Matthias and Boatner, Lynn A. and Schmid, Michael and Parkinson, Gareth S. and Diebold, Ulrike and Franchini, Cesare and Setvin, Martin},\ndoi = {10.1126/sciadv.abq1433},\nissn = {2375-2548},\njournal = {Science Advances},\nmendeley-groups = {Ferro-Electricity/adsorption,catalysis and adsorption/CO,PEROVSKITES/KTaO3,POLARONS/inMaterials},\nmonth = {aug},\nnumber = {33},\npages = {2--8},\ntitle = {{Surface chemistry on a polarizable surface: Coupling of CO with KTaO 3 (001)}},\nurl = {https://www.science.org/doi/10.1126/sciadv.abq1433},\nvolume = {8},\nyear = {2022}\n}\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Polarizable materials attract attention in catalysis because they have a free parameter for tuning chemical reactivity. Their surfaces entangle the dielectric polarization with surface polarity, excess charge, and orbital hybridization. How this affects individual adsorbed molecules is shown for the incipient ferroelectric perovskite KTaO 3 . This intrinsically polar material cleaves along (001) into KO- and TaO 2 -terminated surface domains. At TaO 2 terraces, the polarity-compensating excess electrons form a two-dimensional electron gas and can also localize by coupling to ferroelectric distortions. TaO 2 terraces host two distinct types of CO molecules, adsorbed at equivalent lattice sites but charged differently as seen in atomic force microscopy/scanning tunneling microscopy. Temperature-programmed desorption shows substantially stronger binding of the charged CO; in density functional theory calculations, the excess charge favors a bipolaronic configuration coupled to the CO. These results pinpoint how adsorption states couple to ferroelectric polarization.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"reticcioli-wang-schmid-wrana-boatner-diebold-setvin-franchini-competingelectronicstatesemergingonpolarsurfaces-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://arxiv.org/abs/2207.00516 https://www.nature.com/articles/s41467-022-31953-6\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'reticcioli-wang-schmid-wrana-boatner-diebold-setvin-franchini-competingelectronicstatesemergingonpolarsurfaces-2022', 'http://arxiv.org/abs/2207.00516 https://www.nature.com/articles/s41467-022-31953-6', event);\">\n    Competing electronic states emerging on polar surfaces.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Michele Reticcioli,  Zhichang Wang,  Michael Schmid,  Dominik Wrana,  Lynn A. Boatner,  Ulrike Diebold,  Martin Setvin,  &amp;  Cesare Franchini.\n</span>\n\n  \n\n</span>\n\n  <i>Nature Communications</i>, 13(1): 4311. dec 2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://arxiv.org/abs/2207.00516 https://www.nature.com/articles/s41467-022-31953-6\"\n     onclick=\"log_download('reticcioli-wang-schmid-wrana-boatner-diebold-setvin-franchini-competingelectronicstatesemergingonpolarsurfaces-2022', 'http://arxiv.org/abs/2207.00516 https://www.nature.com/articles/s41467-022-31953-6', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Competing electronic states emerging on polar surfaces [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1038/s41467-022-31953-6\"\n     onclick=\"log_download('reticcioli-wang-schmid-wrana-boatner-diebold-setvin-franchini-competingelectronicstatesemergingonpolarsurfaces-2022', 'http://doi.org/10.1038/s41467-022-31953-6', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/reticcioli-wang-schmid-wrana-boatner-diebold-setvin-franchini-competingelectronicstatesemergingonpolarsurfaces-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('reticcioli-wang-schmid-wrana-boatner-diebold-setvin-franchini-competingelectronicstatesemergingonpolarsurfaces-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Reticcioli2022kto,\nabstract = {Excess charge on polar surfaces of ionic compounds is commonly described by the two-dimensional electron gas (2DEG) model, a homogeneous distribution of charge, spatially-confined in a few atomic layers. Here, by combining scanning probe microscopy with density functional theory calculations, we show that excess charge on the polar TaO 2 termination of KTaO 3 (001) forms more complex electronic states with different degrees of spatial and electronic localization: charge density waves (CDW) coexist with strongly-localized electron polarons and bipolarons. These surface electronic reconstructions, originating from the combined action of electron-lattice interaction and electronic correlation, are energetically more favorable than the 2DEG solution. They exhibit distinct spectroscopy signals and impact on the surface properties, as manifested by a local suppression of ferroelectric distortions.},\narchivePrefix = {arXiv},\narxivId = {2207.00516},\nauthor = {Reticcioli, Michele and Wang, Zhichang and Schmid, Michael and Wrana, Dominik and Boatner, Lynn A. and Diebold, Ulrike and Setvin, Martin and Franchini, Cesare},\ndoi = {10.1038/s41467-022-31953-6},\neprint = {2207.00516},\nissn = {2041-1723},\njournal = {Nature Communications},\nmonth = {dec},\nnumber = {1},\npages = {4311},\npublisher = {Springer US},\ntitle = {{Competing electronic states emerging on polar surfaces}},\nurl = {http://arxiv.org/abs/2207.00516 https://www.nature.com/articles/s41467-022-31953-6},\nvolume = {13},\nyear = {2022}\n}\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Excess charge on polar surfaces of ionic compounds is commonly described by the two-dimensional electron gas (2DEG) model, a homogeneous distribution of charge, spatially-confined in a few atomic layers. Here, by combining scanning probe microscopy with density functional theory calculations, we show that excess charge on the polar TaO 2 termination of KTaO 3 (001) forms more complex electronic states with different degrees of spatial and electronic localization: charge density waves (CDW) coexist with strongly-localized electron polarons and bipolarons. These surface electronic reconstructions, originating from the combined action of electron-lattice interaction and electronic correlation, are energetically more favorable than the 2DEG solution. They exhibit distinct spectroscopy signals and impact on the surface properties, as manifested by a local suppression of ferroelectric distortions.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"garmroudi-parzer-riss-ruban-khmelevskyi-reticcioli-knopf-michor-etal-andersontransitioninstoichiometricfe2valhighthermoelectricperformancefromimpuritybands-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://www.nature.com/articles/s41467-022-31159-w\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'garmroudi-parzer-riss-ruban-khmelevskyi-reticcioli-knopf-michor-etal-andersontransitioninstoichiometricfe2valhighthermoelectricperformancefromimpuritybands-2022', 'https://www.nature.com/articles/s41467-022-31159-w', event);\">\n    Anderson transition in stoichiometric Fe2VAl: high thermoelectric performance from impurity bands.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Fabian Garmroudi,  Michael Parzer,  Alexander Riss,  Andrei V. Ruban,  Sergii Khmelevskyi,  Michele Reticcioli,  Matthias Knopf,  Herwig Michor,  Andrej Pustogow,  Takao Mori,  &amp;  Ernst Bauer.\n</span>\n\n  \n\n</span>\n\n  <i>Nature Communications</i>, 13(1): 3599. dec 2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://www.nature.com/articles/s41467-022-31159-w\"\n     onclick=\"log_download('garmroudi-parzer-riss-ruban-khmelevskyi-reticcioli-knopf-michor-etal-andersontransitioninstoichiometricfe2valhighthermoelectricperformancefromimpuritybands-2022', 'https://www.nature.com/articles/s41467-022-31159-w', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Anderson transition in stoichiometric Fe2VAl: high thermoelectric performance from impurity bands [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1038/s41467-022-31159-w\"\n     onclick=\"log_download('garmroudi-parzer-riss-ruban-khmelevskyi-reticcioli-knopf-michor-etal-andersontransitioninstoichiometricfe2valhighthermoelectricperformancefromimpuritybands-2022', 'http://doi.org/10.1038/s41467-022-31159-w', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/garmroudi-parzer-riss-ruban-khmelevskyi-reticcioli-knopf-michor-etal-andersontransitioninstoichiometricfe2valhighthermoelectricperformancefromimpuritybands-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('garmroudi-parzer-riss-ruban-khmelevskyi-reticcioli-knopf-michor-etal-andersontransitioninstoichiometricfe2valhighthermoelectricperformancefromimpuritybands-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Garmroudi2022,\nabstract = {Discovered more than 200 years ago in 1821, thermoelectricity is nowadays of global interest as it enables direct interconversion of thermal and electrical energy via the Seebeck/Peltier effect. In their seminal work, Mahan and Sofo mathematically derived the conditions for &#x27;the best thermoelectric&#x27;—a delta-distribution-shaped electronic transport function, where charge carriers contribute to transport only in an infinitely narrow energy interval. So far, however, only approximations to this concept were expected to exist in nature. Here, we propose the Anderson transition in a narrow impurity band as a physical realisation of this seemingly unrealisable scenario. An innovative approach of continuous disorder tuning allows us to drive the Anderson transition within a single sample: variable amounts of antisite defects are introduced in a controlled fashion by thermal quenching from high temperatures. Consequently, we obtain a significant enhancement and dramatic change of the thermoelectric properties from p -type to n -type in stoichiometric Fe 2 VAl, which we assign to a narrow region of delocalised electrons in the energy spectrum near the Fermi energy. Based on our electronic transport and magnetisation experiments, supported by Monte-Carlo and density functional theory calculations, we present a novel strategy to enhance the performance of thermoelectric materials.},\nauthor = {Garmroudi, Fabian and Parzer, Michael and Riss, Alexander and Ruban, Andrei V. and Khmelevskyi, Sergii and Reticcioli, Michele and Knopf, Matthias and Michor, Herwig and Pustogow, Andrej and Mori, Takao and Bauer, Ernst},\ndoi = {10.1038/s41467-022-31159-w},\nissn = {2041-1723},\njournal = {Nature Communications},\nmonth = {dec},\nnumber = {1},\npages = {3599},\ntitle = {{Anderson transition in stoichiometric Fe2VAl: high thermoelectric performance from impurity bands}},\nurl = {https://www.nature.com/articles/s41467-022-31159-w},\nvolume = {13},\nyear = {2022}\n}\n\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Discovered more than 200 years ago in 1821, thermoelectricity is nowadays of global interest as it enables direct interconversion of thermal and electrical energy via the Seebeck/Peltier effect. In their seminal work, Mahan and Sofo mathematically derived the conditions for 'the best thermoelectric'—a delta-distribution-shaped electronic transport function, where charge carriers contribute to transport only in an infinitely narrow energy interval. So far, however, only approximations to this concept were expected to exist in nature. Here, we propose the Anderson transition in a narrow impurity band as a physical realisation of this seemingly unrealisable scenario. An innovative approach of continuous disorder tuning allows us to drive the Anderson transition within a single sample: variable amounts of antisite defects are introduced in a controlled fashion by thermal quenching from high temperatures. Consequently, we obtain a significant enhancement and dramatic change of the thermoelectric properties from p -type to n -type in stoichiometric Fe 2 VAl, which we assign to a narrow region of delocalised electrons in the energy spectrum near the Fermi energy. Based on our electronic transport and magnetisation experiments, supported by Monte-Carlo and density functional theory calculations, we present a novel strategy to enhance the performance of thermoelectric materials.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"birschitzky-ellinger-diebold-reticcioli-franchini-machinelearningforexploringsmallpolaronconfigurationalspace-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://arxiv.org/abs/2202.01042\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'birschitzky-ellinger-diebold-reticcioli-franchini-machinelearningforexploringsmallpolaronconfigurationalspace-2022', 'http://arxiv.org/abs/2202.01042', event);\">\n    Machine Learning for Exploring Small Polaron Configurational Space.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Viktor C. Birschitzky,  Florian Ellinger,  Ulrike Diebold,  Michele Reticcioli,  &amp;  Cesare Franchini.\n</span>\n\n  \n\n</span>\n\n  <i>npj Computational Materials</i>, 8(1): 125. dec 2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://arxiv.org/abs/2202.01042\"\n     onclick=\"log_download('birschitzky-ellinger-diebold-reticcioli-franchini-machinelearningforexploringsmallpolaronconfigurationalspace-2022', 'http://arxiv.org/abs/2202.01042', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Machine Learning for Exploring Small Polaron Configurational Space [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1038/s41524-022-00805-8\"\n     onclick=\"log_download('birschitzky-ellinger-diebold-reticcioli-franchini-machinelearningforexploringsmallpolaronconfigurationalspace-2022', 'http://doi.org/10.1038/s41524-022-00805-8', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/birschitzky-ellinger-diebold-reticcioli-franchini-machinelearningforexploringsmallpolaronconfigurationalspace-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('birschitzky-ellinger-diebold-reticcioli-franchini-machinelearningforexploringsmallpolaronconfigurationalspace-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Birschitzky2022,\nabstract = {Polaron defects are ubiquitous in materials and play an important role in many processes involving carrier mobility, charge transfer and surface reactivity. Determining the spatial distribution of small polarons is essential to understand materials properties and functionalities. This requires an exploration of the configurational space, which is computationally demanding when using standard first principles methods, and technically prohibitive for many-polaron systems. Here, we propose a machine-learning (ML) accelerated search that compares the energy stability of different polaron patterns and determines the ground state configuration. The kernel-regression based ML model is trained on databases generated by density functional theory (DFT) calculations on a minimal set of initial polaron patterns, obtained by using either molecular dynamics simulations or a random sampling approach. To establish an efficient mapping between training data and configuration stability we designed simple descriptors that model the interactions among polarons and charged point defects. The proposed DFT+ML protocol is used here to explore millions of polaron configurations for two different systems, oxygen defective rutile TiO$_2$(110) and Nb-doped SrTiO$_3$(001). Our data shows that the ML-aided search correctly individuates the ground-state polaron patterns, proposes polaronic configurations not visited in the training and can be used to efficiently determine the optimal distribution of polarons at any charge concentration.},\narchivePrefix = {arXiv},\narxivId = {2202.01042},\nauthor = {Birschitzky, Viktor C. and Ellinger, Florian and Diebold, Ulrike and Reticcioli, Michele and Franchini, Cesare},\ndoi = {10.1038/s41524-022-00805-8},\neprint = {2202.01042},\nissn = {2057-3960},\njournal = {npj Computational Materials},\nmonth = {dec},\nnumber = {1},\npages = {125},\ntitle = {{Machine Learning for Exploring Small Polaron Configurational Space}},\nurl = {http://arxiv.org/abs/2202.01042},\nvolume = {8},\nyear = {2022}\n}\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Polaron defects are ubiquitous in materials and play an important role in many processes involving carrier mobility, charge transfer and surface reactivity. Determining the spatial distribution of small polarons is essential to understand materials properties and functionalities. This requires an exploration of the configurational space, which is computationally demanding when using standard first principles methods, and technically prohibitive for many-polaron systems. Here, we propose a machine-learning (ML) accelerated search that compares the energy stability of different polaron patterns and determines the ground state configuration. The kernel-regression based ML model is trained on databases generated by density functional theory (DFT) calculations on a minimal set of initial polaron patterns, obtained by using either molecular dynamics simulations or a random sampling approach. To establish an efficient mapping between training data and configuration stability we designed simple descriptors that model the interactions among polarons and charged point defects. The proposed DFT+ML protocol is used here to explore millions of polaron configurations for two different systems, oxygen defective rutile TiO$_2$(110) and Nb-doped SrTiO$_3$(001). Our data shows that the ML-aided search correctly individuates the ground-state polaron patterns, proposes polaronic configurations not visited in the training and can be used to efficiently determine the optimal distribution of polarons at any charge concentration.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"reticcioli-diebold-franchini-modelingpolaronsindensityfunctionaltheorylessonslearnedfromtio2-2022\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://iopscience.iop.org/article/10.1088/1361-648X/ac58d7\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'reticcioli-diebold-franchini-modelingpolaronsindensityfunctionaltheorylessonslearnedfromtio2-2022', 'http://iopscience.iop.org/article/10.1088/1361-648X/ac58d7', event);\">\n    Modeling polarons in density functional theory: lessons learned from TiO$_2$.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Michele Reticcioli,  Ulrike Diebold,  &amp;  Cesare Franchini.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physics: Condensed Matter</i>.  2022.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://iopscience.iop.org/article/10.1088/1361-648X/ac58d7\"\n     onclick=\"log_download('reticcioli-diebold-franchini-modelingpolaronsindensityfunctionaltheorylessonslearnedfromtio2-2022', 'http://iopscience.iop.org/article/10.1088/1361-648X/ac58d7', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Modeling polarons in density functional theory: lessons learned from TiO$_2$ [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1088/1361-648X/ac58d7\"\n     onclick=\"log_download('reticcioli-diebold-franchini-modelingpolaronsindensityfunctionaltheorylessonslearnedfromtio2-2022', 'http://doi.org/10.1088/1361-648X/ac58d7', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/reticcioli-diebold-franchini-modelingpolaronsindensityfunctionaltheorylessonslearnedfromtio2-2022\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('reticcioli-diebold-franchini-modelingpolaronsindensityfunctionaltheorylessonslearnedfromtio2-2022')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Reticcioli2022,\n\tauthor={Reticcioli, Michele and Diebold, Ulrike and Franchini, Cesare},\n\ttitle={Modeling polarons in density functional theory: lessons learned from TiO$_2$},\n\tjournal={Journal of Physics: Condensed Matter},\n\turl={http://iopscience.iop.org/article/10.1088/1361-648X/ac58d7},\n\tyear={2022},\n\tdoi = {10.1088/1361-648X/ac58d7},\n\tabstract={Density functional theory (DFT) is nowadays one of the most broadly used and successful techniques to study the properties of polarons and their effects in materials. Here, we systematically analyze the aspects of the theoretical calculations that are crucial to obtain reliable predictions in agreement with the experimental observations. We focus on rutile TiO2, a prototypical polaronic compound, and compare the formation of polarons on the (110) surface and subsurface atomic layers. As expected, the parameter U used to correct the electronic correlation in the DFT+U formalism affects the resulting charge localization, local structural distortions and electronic properties of polarons. Moreover, the polaron localization can be driven to different sites by strain: Due to different local environments, surface and subsurface polarons show different responses to the applied strain, with impact on the relative energy stability. An accurate description of the properties of polarons is key to understand their impact on complex phenomena and applications: As an example, we show the effects of lattice strain on the interaction between polarons and CO adsorbates.}\n}\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Density functional theory (DFT) is nowadays one of the most broadly used and successful techniques to study the properties of polarons and their effects in materials. Here, we systematically analyze the aspects of the theoretical calculations that are crucial to obtain reliable predictions in agreement with the experimental observations. We focus on rutile TiO2, a prototypical polaronic compound, and compare the formation of polarons on the (110) surface and subsurface atomic layers. As expected, the parameter U used to correct the electronic correlation in the DFT+U formalism affects the resulting charge localization, local structural distortions and electronic properties of polarons. Moreover, the polaron localization can be driven to different sites by strain: Due to different local environments, surface and subsurface polarons show different responses to the applied strain, with impact on the relative energy stability. An accurate description of the properties of polarons is key to understand their impact on complex phenomena and applications: As an example, we show the effects of lattice strain on the interaction between polarons and CO adsorbates.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2021\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2021')\"\n      onkeypress=\"toggleGroup('group_2021')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2021</span>\n      <span class=\"bibbase_group_count\">\n        \n        (2)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"dirnberger-kresse-franchini-reticcioli-electronicstateunfoldingforplanewavesenergybandsfermisurfacesandspectralfunctions-2021\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02318\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'dirnberger-kresse-franchini-reticcioli-electronicstateunfoldingforplanewavesenergybandsfermisurfacesandspectralfunctions-2021', 'https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02318', event);\">\n    Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   David Dirnberger,  Georg Kresse,  Cesare Franchini,  &amp;  Michele Reticcioli.\n</span>\n\n  \n\n</span>\n\n  <i>The Journal of Physical Chemistry C</i>, 125(23): 12921–12928.  2021.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02318\"\n     onclick=\"log_download('dirnberger-kresse-franchini-reticcioli-electronicstateunfoldingforplanewavesenergybandsfermisurfacesandspectralfunctions-2021', 'https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02318', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1021/acs.jpcc.1c02318\"\n     onclick=\"log_download('dirnberger-kresse-franchini-reticcioli-electronicstateunfoldingforplanewavesenergybandsfermisurfacesandspectralfunctions-2021', 'http://doi.org/10.1021/acs.jpcc.1c02318', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/dirnberger-kresse-franchini-reticcioli-electronicstateunfoldingforplanewavesenergybandsfermisurfacesandspectralfunctions-2021\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('dirnberger-kresse-franchini-reticcioli-electronicstateunfoldingforplanewavesenergybandsfermisurfacesandspectralfunctions-2021')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Dirnberger2021,\nabstract = {Modern computing facilities grant access to first-principles density-functional theory study of complex physical and chemical phenomena in materials, that require large supercell to properly model the system. However, supercells are associated to small Brillouin zones in the reciprocal space, leading to folded electronic eigenstates that make the analysis and interpretation extremely challenging. Various techniques have been proposed and developed in order to reconstruct the electronic band structures of super cells, unfolded into the reciprocal space of an ideal primitive cell. Here, we propose an efficient unfolding scheme embedded directly in the Vienna Ab-initio Simulation Package (VASP), that requires modest computational resources and allows for an automatized mapping from the reciprocal space of the supercell to primitive cell Brillouin zone. This algorithm can computes band structures, Fermi surfaces and spectral functions, by using an integrated post-processing tool (bands4vasp).\nThe method is here applied to a selected variety of complex physical situations: the effect of doping on the band dispersion in the BaFe$_{2(1-x)}$Ru$_{2x}$As$_2$ superconductor, the interaction between adsorbates and polaronic states on the TiO$_2$(110) surface, and the band splitting induced by non-collinear spin fluctuations in EuCd$_2$As$_2$.},\n%archivePrefix = {arXiv},\n%arxivId = {2103.09540},\nauthor = {Dirnberger, David and Kresse, Georg and Franchini, Cesare and Reticcioli, Michele},\ndoi = {10.1021/acs.jpcc.1c02318},\n%eprint = {2103.09540},\nissn = {1932-7447},\njournal = {The Journal of Physical Chemistry C},\nnumber = {23},\npages = {12921--12928},\ntitle = {{Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions}},\nurl = {https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02318},\nvolume = {125},\nyear = {2021}\n}\n\n%@misc{coverNatRevMat2021,\n%title = {cover image of Nature Reviews Materials},\n%author = {Reticcioli, Michele and Franchini, Cesare},\n%howpublished = {https://www.nature.com/natrevmats/volumes/6/issues/7},\n%year = 2021\n%}\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Modern computing facilities grant access to first-principles density-functional theory study of complex physical and chemical phenomena in materials, that require large supercell to properly model the system. However, supercells are associated to small Brillouin zones in the reciprocal space, leading to folded electronic eigenstates that make the analysis and interpretation extremely challenging. Various techniques have been proposed and developed in order to reconstruct the electronic band structures of super cells, unfolded into the reciprocal space of an ideal primitive cell. Here, we propose an efficient unfolding scheme embedded directly in the Vienna Ab-initio Simulation Package (VASP), that requires modest computational resources and allows for an automatized mapping from the reciprocal space of the supercell to primitive cell Brillouin zone. This algorithm can computes band structures, Fermi surfaces and spectral functions, by using an integrated post-processing tool (bands4vasp). The method is here applied to a selected variety of complex physical situations: the effect of doping on the band dispersion in the BaFe$_{2(1-x)}$Ru$_{2x}$As$_2$ superconductor, the interaction between adsorbates and polaronic states on the TiO$_2$(110) surface, and the band splitting induced by non-collinear spin fluctuations in EuCd$_2$As$_2$.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"franchini-reticcioli-setvin-diebold-polaronsinmaterials-2021\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://www.nature.com/articles/s41578-021-00289-w\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'franchini-reticcioli-setvin-diebold-polaronsinmaterials-2021', 'http://www.nature.com/articles/s41578-021-00289-w', event);\">\n    Polarons in materials.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Cesare Franchini,  Michele Reticcioli,  Martin Setvin,  &amp;  Ulrike Diebold.\n</span>\n\n  \n\n</span>\n\n  <i>Nature Reviews Materials</i>, 6(7): 560–586.  2021.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://www.nature.com/articles/s41578-021-00289-w\"\n     onclick=\"log_download('franchini-reticcioli-setvin-diebold-polaronsinmaterials-2021', 'http://www.nature.com/articles/s41578-021-00289-w', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Polarons in materials [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1038/s41578-021-00289-w\"\n     onclick=\"log_download('franchini-reticcioli-setvin-diebold-polaronsinmaterials-2021', 'http://doi.org/10.1038/s41578-021-00289-w', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/franchini-reticcioli-setvin-diebold-polaronsinmaterials-2021\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('franchini-reticcioli-setvin-diebold-polaronsinmaterials-2021')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Franchini2021,\nabstract = {Polarons are quasiparticles that easily form in polarizable materials due to the coupling of excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in many different ways and have a profound impact on materials properties and functionalities. Polarons have been the testing ground for the development of numerous theories, and their manifestations have been studied by many different experimental probes. This Review provides a map of the enormous amount of data and knowledge accumulated on polaron effects in materials, ranging from early studies and standard treatments to emerging experimental techniques and novel theoretical and computational approaches.},\nauthor = {Franchini, Cesare and Reticcioli, Michele and Setvin, Martin and Diebold, Ulrike},\ndoi = {10.1038/s41578-021-00289-w},\nissn = {2058-8437},\njournal = {Nature Reviews Materials},\nmendeley-groups = {REWIEVs},\nnumber = {7},\npages = {560--586},\ntitle = {{Polarons in materials}},\nurl = {http://www.nature.com/articles/s41578-021-00289-w},\nvolume = {6},\nyear = {2021},\n}\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Polarons are quasiparticles that easily form in polarizable materials due to the coupling of excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in many different ways and have a profound impact on materials properties and functionalities. Polarons have been the testing ground for the development of numerous theories, and their manifestations have been studied by many different experimental probes. This Review provides a map of the enormous amount of data and knowledge accumulated on polaron effects in materials, ranging from early studies and standard treatments to emerging experimental techniques and novel theoretical and computational approaches.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2020\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2020')\"\n      onkeypress=\"toggleGroup('group_2020')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2020</span>\n      <span class=\"bibbase_group_count\">\n        \n        (2)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"zagler-reticcioli-mangler-scheinecker-franchini-kotakoski-cuauahexagonaltwodimensionalmetal-2020\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://creativecommons.org/licences/by/3.0 https://iopscience.iop.org/article/10.1088/2053-1583/ab9c39\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'zagler-reticcioli-mangler-scheinecker-franchini-kotakoski-cuauahexagonaltwodimensionalmetal-2020', 'https://creativecommons.org/licences/by/3.0 https://iopscience.iop.org/article/10.1088/2053-1583/ab9c39', event);\">\n    CuAu, a hexagonal two-dimensional metal.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Georg Zagler,  Michele Reticcioli,  Clemens Mangler,  Daniel Scheinecker,  Cesare Franchini,  &amp;  Jani Kotakoski.\n</span>\n\n  \n\n</span>\n\n  <i>2D Materials</i>, 7(4): 045017.  2020.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://creativecommons.org/licences/by/3.0 https://iopscience.iop.org/article/10.1088/2053-1583/ab9c39\"\n     onclick=\"log_download('zagler-reticcioli-mangler-scheinecker-franchini-kotakoski-cuauahexagonaltwodimensionalmetal-2020', 'https://creativecommons.org/licences/by/3.0 https://iopscience.iop.org/article/10.1088/2053-1583/ab9c39', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"CuAu, a hexagonal two-dimensional metal [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1088/2053-1583/ab9c39\"\n     onclick=\"log_download('zagler-reticcioli-mangler-scheinecker-franchini-kotakoski-cuauahexagonaltwodimensionalmetal-2020', 'http://doi.org/10.1088/2053-1583/ab9c39', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/zagler-reticcioli-mangler-scheinecker-franchini-kotakoski-cuauahexagonaltwodimensionalmetal-2020\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('zagler-reticcioli-mangler-scheinecker-franchini-kotakoski-cuauahexagonaltwodimensionalmetal-2020')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Zagler2020,\nabstract = {Growth of two-dimensional metals has eluded materials scientists since the discovery of the atomically thin graphene and other covalently bound 2D materials. Here, we report a two-atom-thick hexagonal copper-gold alloy, grown through thermal evaporation on freestanding graphene and hexagonal boron nitride. The structures are imaged at atomic resolution with scanning transmission electron microscopy and further characterized with spectroscopic techniques. While the 2D structures are stable over months in vacuum, electron irradiation in the microscope provides sufficient energy to cause a phase transformation - atoms are released from their lattice sites with the gold atoms eventually forming face-centered cubic nanoclusters on top of 2D regions during observation. The presence of copper in the alloy enhances sticking of gold to the substrate, which has clear implications for creating atomically thin electrodes for applications utilizing 2D materials. Its practically infinite surface-to-bulk ratio also makes the 2D CuAu particularly interesting for catalysis applications.},\nauthor = {Zagler, Georg and Reticcioli, Michele and Mangler, Clemens and Scheinecker, Daniel and Franchini, Cesare and Kotakoski, Jani},\ndoi = {10.1088/2053-1583/ab9c39},\nissn = {20531583},\njournal = {2D Materials},\nkeywords = {2D materials,CuAu,evaporation,grapheme,growth,transmission electron microscopy},\nnumber = {4},\npages = {045017},\npublisher = {IOP Publishing},\ntitle = {{CuAu, a hexagonal two-dimensional metal}},\nurl = {https://creativecommons.org/licences/by/3.0 https://iopscience.iop.org/article/10.1088/2053-1583/ab9c39},\nvolume = {7},\nyear = {2020}\n}\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Growth of two-dimensional metals has eluded materials scientists since the discovery of the atomically thin graphene and other covalently bound 2D materials. Here, we report a two-atom-thick hexagonal copper-gold alloy, grown through thermal evaporation on freestanding graphene and hexagonal boron nitride. The structures are imaged at atomic resolution with scanning transmission electron microscopy and further characterized with spectroscopic techniques. While the 2D structures are stable over months in vacuum, electron irradiation in the microscope provides sufficient energy to cause a phase transformation - atoms are released from their lattice sites with the gold atoms eventually forming face-centered cubic nanoclusters on top of 2D regions during observation. The presence of copper in the alloy enhances sticking of gold to the substrate, which has clear implications for creating atomically thin electrodes for applications utilizing 2D materials. Its practically infinite surface-to-bulk ratio also makes the 2D CuAu particularly interesting for catalysis applications.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"sokolovi-reticcioli-alkovsk-wagner-schmid-franchini-diebold-setvin-resolvingtheadsorptionofmolecularo2ontherutiletio2110surfacebynoncontactatomicforcemicroscopy-2020\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://www.pnas.org/lookup/doi/10.1073/pnas.1922452117\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'sokolovi-reticcioli-alkovsk-wagner-schmid-franchini-diebold-setvin-resolvingtheadsorptionofmolecularo2ontherutiletio2110surfacebynoncontactatomicforcemicroscopy-2020', 'http://www.pnas.org/lookup/doi/10.1073/pnas.1922452117', event);\">\n    Resolving the adsorption of molecular O$_2$ on the rutile TiO$_2$(110) surface by noncontact atomic force microscopy.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Igor Sokolović,  Michele Reticcioli,  Martin Čalkovský,  Margareta Wagner,  Michael Schmid,  Cesare Franchini,  Ulrike Diebold,  &amp;  Martin Setvín.\n</span>\n\n  \n\n</span>\n\n  <i>Proceedings of the National Academy of Sciences of the United States of America</i>, 117(26): 14827–14837.  2020.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://www.pnas.org/lookup/doi/10.1073/pnas.1922452117\"\n     onclick=\"log_download('sokolovi-reticcioli-alkovsk-wagner-schmid-franchini-diebold-setvin-resolvingtheadsorptionofmolecularo2ontherutiletio2110surfacebynoncontactatomicforcemicroscopy-2020', 'http://www.pnas.org/lookup/doi/10.1073/pnas.1922452117', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Resolving the adsorption of molecular O$_2$ on the rutile TiO$_2$(110) surface by noncontact atomic force microscopy [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1073/pnas.1922452117\"\n     onclick=\"log_download('sokolovi-reticcioli-alkovsk-wagner-schmid-franchini-diebold-setvin-resolvingtheadsorptionofmolecularo2ontherutiletio2110surfacebynoncontactatomicforcemicroscopy-2020', 'http://doi.org/10.1073/pnas.1922452117', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/sokolovi-reticcioli-alkovsk-wagner-schmid-franchini-diebold-setvin-resolvingtheadsorptionofmolecularo2ontherutiletio2110surfacebynoncontactatomicforcemicroscopy-2020\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('sokolovi-reticcioli-alkovsk-wagner-schmid-franchini-diebold-setvin-resolvingtheadsorptionofmolecularo2ontherutiletio2110surfacebynoncontactatomicforcemicroscopy-2020')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Sokolovic2020,\nabstract = {Interaction of molecular oxygen with semiconducting oxide surfaces plays a key role in many technologies. The topic is difficult to approach both by experiment and in theory, mainly due to multiple stable charge states, adsorption configurations, and reaction channels of adsorbed oxygen species. Here we use a combination of noncontact atomic force microscopy (AFM) and density functional theory (DFT) to resolve O2 adsorption on the rutile TiO2(110) surface, which presents a longstanding challenge in the surface chemistry of metal oxides. We show that chemically inert AFM tips terminated by an oxygen adatom provide excellent resolution of both the adsorbed species and the oxygen sublattice of the substrate. Adsorbed O2 molecules can accept either one or two electron polarons from the surface, forming superoxo or peroxo species. The peroxo state is energetically preferred under any conditions relevant for applications. The possibility of nonintrusive imaging allows us to explain behavior related to electron/hole injection from the tip, interaction with UV light, and the effect of thermal annealing.},\nauthor = {Sokolovi{\\&#x27;{c}}, Igor and Reticcioli, Michele and {\\v{C}}alkovsk{\\&#x27;{y}}, Martin and Wagner, Margareta and Schmid, Michael and Franchini, Cesare and Diebold, Ulrike and Setv{\\&#x27;{i}}n, Martin},\ndoi = {10.1073/pnas.1922452117},\nissn = {10916490},\njournal = {Proceedings of the National Academy of Sciences of the United States of America},\nkeywords = {O2, oxides,TiO2, nc-AFM,Tip functionalization},\nnumber = {26},\npages = {14827--14837},\npmid = {32527857},\ntitle = {{Resolving the adsorption of molecular O$_2$ on the rutile TiO$_2$(110) surface by noncontact atomic force microscopy}},\nurl = {http://www.pnas.org/lookup/doi/10.1073/pnas.1922452117},\nvolume = {117},\nyear = {2020}\n}\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Interaction of molecular oxygen with semiconducting oxide surfaces plays a key role in many technologies. The topic is difficult to approach both by experiment and in theory, mainly due to multiple stable charge states, adsorption configurations, and reaction channels of adsorbed oxygen species. Here we use a combination of noncontact atomic force microscopy (AFM) and density functional theory (DFT) to resolve O2 adsorption on the rutile TiO2(110) surface, which presents a longstanding challenge in the surface chemistry of metal oxides. We show that chemically inert AFM tips terminated by an oxygen adatom provide excellent resolution of both the adsorbed species and the oxygen sublattice of the substrate. Adsorbed O2 molecules can accept either one or two electron polarons from the surface, forming superoxo or peroxo species. The peroxo state is energetically preferred under any conditions relevant for applications. The possibility of nonintrusive imaging allows us to explain behavior related to electron/hole injection from the tip, interaction with UV light, and the effect of thermal annealing.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2019\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2019')\"\n      onkeypress=\"toggleGroup('group_2019')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2019</span>\n      <span class=\"bibbase_group_count\">\n        \n        (5)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"ulreich-boatner-sokolovi-reticcioli-stoeger-poelzleitner-franchini-schmid-etal-defectchemistryofeudopantsinnaiscintillatorsstudiedbyatomicallyresolvedforcemicroscopy-2019\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://link.aps.org/doi/10.1103/PhysRevMaterials.3.075004\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'ulreich-boatner-sokolovi-reticcioli-stoeger-poelzleitner-franchini-schmid-etal-defectchemistryofeudopantsinnaiscintillatorsstudiedbyatomicallyresolvedforcemicroscopy-2019', 'https://link.aps.org/doi/10.1103/PhysRevMaterials.3.075004', event);\">\n    Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Manuel Ulreich,  Lynn A. Boatner,  Igor Sokolović,  Michele Reticcioli,  Berthold Stoeger,  Flora Poelzleitner,  Cesare Franchini,  Michael Schmid,  Ulrike Diebold,  &amp;  Martin Setvin.\n</span>\n\n  \n\n</span>\n\n  <i>Physical Review Materials</i>, 3(7): 075004.  2019.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://link.aps.org/doi/10.1103/PhysRevMaterials.3.075004\"\n     onclick=\"log_download('ulreich-boatner-sokolovi-reticcioli-stoeger-poelzleitner-franchini-schmid-etal-defectchemistryofeudopantsinnaiscintillatorsstudiedbyatomicallyresolvedforcemicroscopy-2019', 'https://link.aps.org/doi/10.1103/PhysRevMaterials.3.075004', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PhysRevMaterials.3.075004\"\n     onclick=\"log_download('ulreich-boatner-sokolovi-reticcioli-stoeger-poelzleitner-franchini-schmid-etal-defectchemistryofeudopantsinnaiscintillatorsstudiedbyatomicallyresolvedforcemicroscopy-2019', 'http://doi.org/10.1103/PhysRevMaterials.3.075004', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/ulreich-boatner-sokolovi-reticcioli-stoeger-poelzleitner-franchini-schmid-etal-defectchemistryofeudopantsinnaiscintillatorsstudiedbyatomicallyresolvedforcemicroscopy-2019\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('ulreich-boatner-sokolovi-reticcioli-stoeger-poelzleitner-franchini-schmid-etal-defectchemistryofeudopantsinnaiscintillatorsstudiedbyatomicallyresolvedforcemicroscopy-2019')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Ulreich2019,\nabstract = {Activator impurities and their distribution in the host lattice play a key role in scintillation phenomena. Here a combination of cross-sectional noncontact atomic force microscopy, x-ray photoelectron spectroscopy, and density-functional theory were used to study the distribution of Eu2+ dopants in a NaI scintillator activated by 3% EuI2. A variety of Eu-based structures were identified in crystals subjected to different postgrowth treatments. Transparent crystals with good scintillation properties contained mainly small precipitates with a cubic crystal structure and a size below 4 nm. Upon annealing, Eu segregated toward the surface, resulting in the formation of an ordered hexagonal overlayer with a EuI2 composition and a pronounced, unidirectional moir{\\&#x27;{e}} pattern. Crystals with poor optical transparency showed a significant degree of mosaicity and the presence of precipitates. All investigated crystals contained a very low concentration of Eu dopants present as isolated point defects; most of the europium was incorporated in larger structures.},\nauthor = {Ulreich, Manuel and Boatner, Lynn A. and Sokolovi{\\&#x27;{c}}, Igor and Reticcioli, Michele and Stoeger, Berthold and Poelzleitner, Flora and Franchini, Cesare and Schmid, Michael and Diebold, Ulrike and Setvin, Martin},\ndoi = {10.1103/PhysRevMaterials.3.075004},\nissn = {24759953},\njournal = {Physical Review Materials},\nnumber = {7},\npages = {075004},\ntitle = {{Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy}},\nurl = {https://link.aps.org/doi/10.1103/PhysRevMaterials.3.075004},\nvolume = {3},\nyear = {2019}\n}\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Activator impurities and their distribution in the host lattice play a key role in scintillation phenomena. Here a combination of cross-sectional noncontact atomic force microscopy, x-ray photoelectron spectroscopy, and density-functional theory were used to study the distribution of Eu2+ dopants in a NaI scintillator activated by 3% EuI2. A variety of Eu-based structures were identified in crystals subjected to different postgrowth treatments. Transparent crystals with good scintillation properties contained mainly small precipitates with a cubic crystal structure and a size below 4 nm. Upon annealing, Eu segregated toward the surface, resulting in the formation of an ordered hexagonal overlayer with a EuI2 composition and a pronounced, unidirectional moiré pattern. Crystals with poor optical transparency showed a significant degree of mosaicity and the presence of precipitates. All investigated crystals contained a very low concentration of Eu dopants present as isolated point defects; most of the europium was incorporated in larger structures.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"ma-nie-yi-jandke-shang-yao-naamneh-yan-etal-spinfluctuationinducedweylsemimetalstateintheparamagneticphaseofeucd2as2-2019\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://advances.sciencemag.org/content/5/7/eaaw4718 http://advances.sciencemag.org/lookup/doi/10.1126/sciadv.aaw4718\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'ma-nie-yi-jandke-shang-yao-naamneh-yan-etal-spinfluctuationinducedweylsemimetalstateintheparamagneticphaseofeucd2as2-2019', 'https://advances.sciencemag.org/content/5/7/eaaw4718 http://advances.sciencemag.org/lookup/doi/10.1126/sciadv.aaw4718', event);\">\n    Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd$_2$As$_2$.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   J. Z. Ma,  S. M. Nie,  C. J. Yi,  J. Jandke,  T. Shang,  M. Y. Yao,  M. Naamneh,  L. Q. Yan,  Y. Sun,  A. Chikina,  V. N. Strocov,  M. Medarde,  M. Song,  Y. M. Xiong,  G. Xu,  W. Wulfhekel,  J. Mesot,  M. Reticcioli,  C. Franchini,  C. Mudry,  M. Müller,  Y. G. Shi,  T. Qian,  H. Ding,  &amp;  M. Shi.\n</span>\n\n  \n\n</span>\n\n  <i>Science Advances</i>, 5(7): eaaw4718.  2019.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://advances.sciencemag.org/content/5/7/eaaw4718 http://advances.sciencemag.org/lookup/doi/10.1126/sciadv.aaw4718\"\n     onclick=\"log_download('ma-nie-yi-jandke-shang-yao-naamneh-yan-etal-spinfluctuationinducedweylsemimetalstateintheparamagneticphaseofeucd2as2-2019', 'https://advances.sciencemag.org/content/5/7/eaaw4718 http://advances.sciencemag.org/lookup/doi/10.1126/sciadv.aaw4718', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd$_2$As$_2$ [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1126/sciadv.aaw4718\"\n     onclick=\"log_download('ma-nie-yi-jandke-shang-yao-naamneh-yan-etal-spinfluctuationinducedweylsemimetalstateintheparamagneticphaseofeucd2as2-2019', 'http://doi.org/10.1126/sciadv.aaw4718', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/ma-nie-yi-jandke-shang-yao-naamneh-yan-etal-spinfluctuationinducedweylsemimetalstateintheparamagneticphaseofeucd2as2-2019\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('ma-nie-yi-jandke-shang-yao-naamneh-yan-etal-spinfluctuationinducedweylsemimetalstateintheparamagneticphaseofeucd2as2-2019')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Maeaaw4718,\nabstract = {Weyl fermions as emergent quasiparticles can arise in Weyl semimetals (WSMs) in which the energy bands are nondegenerate, resulting from inversion or time-reversal symmetry breaking. Nevertheless, experimental evidence for magnetically induced WSMs is scarce. Here, using photoemission spectroscopy, we observe that the degeneracy of Bloch bands is already lifted in the paramagnetic phase of EuCd2As2. We attribute this effect to the itinerant electrons experiencing quasi-static and quasi–long-range ferromagnetic fluctuations. Moreover, the spin-nondegenerate band structure harbors a pair of ideal Weyl nodes near the Fermi level. Hence, we show that long-range magnetic order and the spontaneous breaking of time-reversal symmetry are not essential requirements for WSM states in centrosymmetric systems and that WSM states can emerge in a wider range of condensed matter systems than previously thought.},\nauthor = {Ma, J. Z. and Nie, S. M. and Yi, C. J. and Jandke, J. and Shang, T. and Yao, M. Y. and Naamneh, M. and Yan, L. Q. and Sun, Y. and Chikina, A. and Strocov, V. N. and Medarde, M. and Song, M. and Xiong, Y. M. and Xu, G. and Wulfhekel, W. and Mesot, J. and Reticcioli, M. and Franchini, C. and Mudry, C. and M{\\&quot;{u}}ller, M. and Shi, Y. G. and Qian, T. and Ding, H. and Shi, M.},\ndoi = {10.1126/sciadv.aaw4718},\nissn = {23752548},\njournal = {Science Advances},\nnumber = {7},\npages = {eaaw4718},\npmid = {31309151},\npublisher = {American Association for the Advancement of Science},\ntitle = {{Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd$_2$As$_2$}},\nurl = {https://advances.sciencemag.org/content/5/7/eaaw4718 http://advances.sciencemag.org/lookup/doi/10.1126/sciadv.aaw4718},\nvolume = {5},\nyear = {2019}\n}\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Weyl fermions as emergent quasiparticles can arise in Weyl semimetals (WSMs) in which the energy bands are nondegenerate, resulting from inversion or time-reversal symmetry breaking. Nevertheless, experimental evidence for magnetically induced WSMs is scarce. Here, using photoemission spectroscopy, we observe that the degeneracy of Bloch bands is already lifted in the paramagnetic phase of EuCd2As2. We attribute this effect to the itinerant electrons experiencing quasi-static and quasi–long-range ferromagnetic fluctuations. Moreover, the spin-nondegenerate band structure harbors a pair of ideal Weyl nodes near the Fermi level. Hence, we show that long-range magnetic order and the spontaneous breaking of time-reversal symmetry are not essential requirements for WSM states in centrosymmetric systems and that WSM states can emerge in a wider range of condensed matter systems than previously thought.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"dobrovits-kim-reticcioli-toschi-khmelevskyi-franchini-dopinginducedinsulatormetaltransitioninthelifshitzmagneticinsulatornaoso3-2019\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://stacks.iop.org/0953-8984/31/i=24/a=244002?key=crossref.4f6ba2b289db5a0da95a1ae95ea958b5\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'dobrovits-kim-reticcioli-toschi-khmelevskyi-franchini-dopinginducedinsulatormetaltransitioninthelifshitzmagneticinsulatornaoso3-2019', 'http://stacks.iop.org/0953-8984/31/i=24/a=244002?key=crossref.4f6ba2b289db5a0da95a1ae95ea958b5', event);\">\n    Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO$_3$.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Sabine Dobrovits,  Bongjae Kim,  Michele Reticcioli,  Alessandro Toschi,  Sergii Khmelevskyi,  &amp;  Cesare Franchini.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physics Condensed Matter</i>, 21(24): 244002.  2019.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://stacks.iop.org/0953-8984/31/i=24/a=244002?key=crossref.4f6ba2b289db5a0da95a1ae95ea958b5\"\n     onclick=\"log_download('dobrovits-kim-reticcioli-toschi-khmelevskyi-franchini-dopinginducedinsulatormetaltransitioninthelifshitzmagneticinsulatornaoso3-2019', 'http://stacks.iop.org/0953-8984/31/i=24/a=244002?key=crossref.4f6ba2b289db5a0da95a1ae95ea958b5', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO$_3$ [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1088/1361-648X/ab0dc4\"\n     onclick=\"log_download('dobrovits-kim-reticcioli-toschi-khmelevskyi-franchini-dopinginducedinsulatormetaltransitioninthelifshitzmagneticinsulatornaoso3-2019', 'http://doi.org/10.1088/1361-648X/ab0dc4', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/dobrovits-kim-reticcioli-toschi-khmelevskyi-franchini-dopinginducedinsulatormetaltransitioninthelifshitzmagneticinsulatornaoso3-2019\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('dobrovits-kim-reticcioli-toschi-khmelevskyi-franchini-dopinginducedinsulatormetaltransitioninthelifshitzmagneticinsulatornaoso3-2019')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Dobrovits2019,\nabstract = {By means of first principles schemes based on magnetically constrained density functional theory and on the band unfolding technique we study the effect of doping on the conducting behaviour of the Lifshitz magnetic insulator NaOsO3. Electron doping is treated within a supercell approach by replacing sodium with magnesium at different concentrations (MgxNa1-xOsO3, x = 0.125, 0.25, 0.375, 0.5). Undoped NaOsO3 is subjected to a temperaturedriven Lifshitz transition involving a continuous closing of the gap due to longitudinal and rotational spin fluctuations (Kim et al 2016 Phys. Rev. B 94 241113). Here we find that Mg doping suppresses the insulating state, gradually drives the system to a metallic state (via an intermediate bad metal phase) and the transition is accompanied by a progressive lowering of the Os magnetic moment. We inspected the role of longitudinal spin fluctuations by constraining the amplitude of the local Os moments and found that a robust metal state can be achieved below a critical moment. In analogy with the undoped case we conjecture that the decrease of the local moment can be controlled by temperature effects, in accordance with the theory of itinerant electron magnetism.},\n%archivePrefix = {arXiv},\n%arxivId = {1901.00803},\nauthor = {Dobrovits, Sabine and Kim, Bongjae and Reticcioli, Michele and Toschi, Alessandro and Khmelevskyi, Sergii and Franchini, Cesare},\ndoi = {10.1088/1361-648X/ab0dc4},\n%eprint = {1901.00803},\nissn = {1361648X},\njournal = {Journal of Physics Condensed Matter},\nkeywords = {5d,DFT,Itinerant,Lifshitz,Magnetism,Metal to insulator transition,Oxides},\nnumber = {24},\npages = {244002},\npmid = {30844783},\npublisher = {IOP Publishing},\ntitle = {{Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO$_3$}},\nurl = {http://stacks.iop.org/0953-8984/31/i=24/a=244002?key=crossref.4f6ba2b289db5a0da95a1ae95ea958b5},\nvolume = {21},\nyear = {2019}\n}\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  By means of first principles schemes based on magnetically constrained density functional theory and on the band unfolding technique we study the effect of doping on the conducting behaviour of the Lifshitz magnetic insulator NaOsO3. Electron doping is treated within a supercell approach by replacing sodium with magnesium at different concentrations (MgxNa1-xOsO3, x = 0.125, 0.25, 0.375, 0.5). Undoped NaOsO3 is subjected to a temperaturedriven Lifshitz transition involving a continuous closing of the gap due to longitudinal and rotational spin fluctuations (Kim et al 2016 Phys. Rev. B 94 241113). Here we find that Mg doping suppresses the insulating state, gradually drives the system to a metallic state (via an intermediate bad metal phase) and the transition is accompanied by a progressive lowering of the Os magnetic moment. We inspected the role of longitudinal spin fluctuations by constraining the amplitude of the local Os moments and found that a robust metal state can be achieved below a critical moment. In analogy with the undoped case we conjecture that the decrease of the local moment can be controlled by temperature effects, in accordance with the theory of itinerant electron magnetism.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"reticcioli-diebold-kresse-franchini-smallpolaronsintransitionmetaloxides-2019\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://link.springer.com/10.1007/978-3-319-50257-1_52-1\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'reticcioli-diebold-kresse-franchini-smallpolaronsintransitionmetaloxides-2019', 'http://link.springer.com/10.1007/978-3-319-50257-1_52-1', event);\">\n    Small Polarons in Transition Metal Oxides.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Michele Reticcioli,  Ulrike Diebold,  Georg Kresse,  &amp;  Cesare Franchini.\n</span>\n\n  \n\n</span>\n\n  In <i>Handbook of Materials Modeling</i>, pages 1–39. Springer International Publishing,  2019.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://link.springer.com/10.1007/978-3-319-50257-1_52-1\"\n     onclick=\"log_download('reticcioli-diebold-kresse-franchini-smallpolaronsintransitionmetaloxides-2019', 'http://link.springer.com/10.1007/978-3-319-50257-1_52-1', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Small Polarons in Transition Metal Oxides [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1007/978-3-319-50257-1\"\n     onclick=\"log_download('reticcioli-diebold-kresse-franchini-smallpolaronsintransitionmetaloxides-2019', 'http://doi.org/10.1007/978-3-319-50257-1', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/reticcioli-diebold-kresse-franchini-smallpolaronsintransitionmetaloxides-2019\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('reticcioli-diebold-kresse-franchini-smallpolaronsintransitionmetaloxides-2019')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@incollection{Reticcioli2019b,\nabstract = {The formation of polarons is a pervasive phenomenon in transition metal oxide compounds, with a strong impact on the physical properties and functionali- ties of the hosting materials. In its original formulation the polaron problem consid- ers a single charge carrier in a polar crystal interacting with its surrounding lattice. Depending on the spatial extension of the polaron quasiparticle, originating from the coupling between the excess charge and the phonon field, one speaks of small or large polarons. This chapter discusses the modeling of small polarons in real ma- terials, with a particular focus on the archetypal polaron material TiO$_2$. After an introductory part, surveying the fundamental theoretical and experimental aspects of the physics of polarons, the chapter examines how to model small polarons us- ing first principles schemes in order to predict, understand and interpret a variety of polaron properties in bulk phases and surfaces. Following the spirit of this hand- book, different types of computational procedures and prescriptions are presented with specific instructions on the setup required to model polaron effects.},\nauthor = {Reticcioli, Michele and Diebold, Ulrike and Kresse, Georg and Franchini, Cesare},\nbooktitle = {Handbook of Materials Modeling},\ndoi = {10.1007/978-3-319-50257-1},\npages = {1--39},\npublisher = {Springer International Publishing},\ntitle = {{Small Polarons in Transition Metal Oxides}},\nurl = {http://link.springer.com/10.1007/978-3-319-50257-1_52-1},\nyear = {2019}\n}\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The formation of polarons is a pervasive phenomenon in transition metal oxide compounds, with a strong impact on the physical properties and functionali- ties of the hosting materials. In its original formulation the polaron problem consid- ers a single charge carrier in a polar crystal interacting with its surrounding lattice. Depending on the spatial extension of the polaron quasiparticle, originating from the coupling between the excess charge and the phonon field, one speaks of small or large polarons. This chapter discusses the modeling of small polarons in real ma- terials, with a particular focus on the archetypal polaron material TiO$_2$. After an introductory part, surveying the fundamental theoretical and experimental aspects of the physics of polarons, the chapter examines how to model small polarons us- ing first principles schemes in order to predict, understand and interpret a variety of polaron properties in bulk phases and surfaces. Following the spirit of this hand- book, different types of computational procedures and prescriptions are presented with specific instructions on the setup required to model polaron effects.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"reticcioli-sokolovi-schmid-diebold-setvin-franchini-interplaybetweenadsorbatesandpolaronscoonrutiletio2110-2019\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://link.aps.org/doi/10.1103/PhysRevLett.122.016805\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'reticcioli-sokolovi-schmid-diebold-setvin-franchini-interplaybetweenadsorbatesandpolaronscoonrutiletio2110-2019', 'https://link.aps.org/doi/10.1103/PhysRevLett.122.016805', event);\">\n    Interplay between Adsorbates and Polarons: CO on Rutile TiO$_2$(110).\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Michele Reticcioli,  Igor Sokolović,  Michael Schmid,  Ulrike Diebold,  Martin Setvin,  &amp;  Cesare Franchini.\n</span>\n\n  \n\n</span>\n\n  <i>Physical Review Letters</i>, 122(1): 016805.  2019.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://link.aps.org/doi/10.1103/PhysRevLett.122.016805\"\n     onclick=\"log_download('reticcioli-sokolovi-schmid-diebold-setvin-franchini-interplaybetweenadsorbatesandpolaronscoonrutiletio2110-2019', 'https://link.aps.org/doi/10.1103/PhysRevLett.122.016805', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Interplay between Adsorbates and Polarons: CO on Rutile TiO$_2$(110) [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PhysRevLett.122.016805\"\n     onclick=\"log_download('reticcioli-sokolovi-schmid-diebold-setvin-franchini-interplaybetweenadsorbatesandpolaronscoonrutiletio2110-2019', 'http://doi.org/10.1103/PhysRevLett.122.016805', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/reticcioli-sokolovi-schmid-diebold-setvin-franchini-interplaybetweenadsorbatesandpolaronscoonrutiletio2110-2019\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('reticcioli-sokolovi-schmid-diebold-setvin-franchini-interplaybetweenadsorbatesandpolaronscoonrutiletio2110-2019')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Reticcioli2019c,\nabstract = {Polaron formation plays a major role in determining the structural, electrical, and chemical properties of ionic crystals. Using a combination of first-principles calculations, scanning tunneling microscopy, and atomic force microscopy, we analyze the interaction of polarons with CO molecules adsorbed on the reduced rutile TiO2(110) surface. Adsorbed CO shows attractive coupling with polarons in the surface layer, and repulsive interaction with polarons in the subsurface layer. As a result, CO adsorption depends on the reduction state of the sample. For slightly reduced surfaces, many adsorption configurations with comparable adsorption energies exist and polarons reside in the subsurface layer. At strongly reduced surfaces, two adsorption configurations dominate: either inside an oxygen vacancy, or at surface Ti5c sites, coupled with a surface polaron. Similar conclusions are predicted for TiO2(110) surfaces containing near-surface Ti interstitials. These results show that polarons are of primary importance for understanding the performance of polar semiconductors and transition metal oxides in catalysis and energy-related applications.},\n%archivePrefix = {arXiv},\n%arxivId = {1807.05859},\nauthor = {Reticcioli, Michele and Sokolovi{\\&#x27;{c}}, Igor and Schmid, Michael and Diebold, Ulrike and Setvin, Martin and Franchini, Cesare},\ndoi = {10.1103/PhysRevLett.122.016805},\n%eprint = {1807.05859},\nissn = {0031-9007},\njournal = {Physical Review Letters},\nnumber = {1},\npages = {016805},\npmid = {31012645},\npublisher = {American Physical Society},\ntitle = {{Interplay between Adsorbates and Polarons: CO on Rutile TiO$_2$(110)}},\nurl = {https://link.aps.org/doi/10.1103/PhysRevLett.122.016805},\nvolume = {122},\nyear = {2019}\n}\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Polaron formation plays a major role in determining the structural, electrical, and chemical properties of ionic crystals. Using a combination of first-principles calculations, scanning tunneling microscopy, and atomic force microscopy, we analyze the interaction of polarons with CO molecules adsorbed on the reduced rutile TiO2(110) surface. Adsorbed CO shows attractive coupling with polarons in the surface layer, and repulsive interaction with polarons in the subsurface layer. As a result, CO adsorption depends on the reduction state of the sample. For slightly reduced surfaces, many adsorption configurations with comparable adsorption energies exist and polarons reside in the subsurface layer. At strongly reduced surfaces, two adsorption configurations dominate: either inside an oxygen vacancy, or at surface Ti5c sites, coupled with a surface polaron. Similar conclusions are predicted for TiO2(110) surfaces containing near-surface Ti interstitials. These results show that polarons are of primary importance for understanding the performance of polar semiconductors and transition metal oxides in catalysis and energy-related applications.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2018\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2018')\"\n      onkeypress=\"toggleGroup('group_2018')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2018</span>\n      <span class=\"bibbase_group_count\">\n        \n        (3)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"reticcioli-franchini-polaronsontransitionmetaloxidesurfaces-2018\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://othes.univie.ac.at/55953/\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'reticcioli-franchini-polaronsontransitionmetaloxidesurfaces-2018', 'https://othes.univie.ac.at/55953/', event);\">\n    Polarons on transition-metal oxide surfaces.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Michele Reticcioli,  &amp;  Cesare Franchini.\n</span>\n\n  \n\n</span>\n\n  Ph.D. Thesis, University of VIenna,  2018.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://othes.univie.ac.at/55953/\"\n     onclick=\"log_download('reticcioli-franchini-polaronsontransitionmetaloxidesurfaces-2018', 'https://othes.univie.ac.at/55953/', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Polarons on transition-metal oxide surfaces [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.25365/thesis.55953\"\n     onclick=\"log_download('reticcioli-franchini-polaronsontransitionmetaloxidesurfaces-2018', 'http://doi.org/10.25365/thesis.55953', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/reticcioli-franchini-polaronsontransitionmetaloxidesurfaces-2018\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('reticcioli-franchini-polaronsontransitionmetaloxidesurfaces-2018')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n  \n  \n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@phdthesis{Reticcioli2018,\nabstract = {The formation of polarons, i.e., charge carriers (electrons or holes) coupled with the lattice vibrations, is a pervasive phenomenon on transition-metal oxide surfaces, with a strong impact on the physical properties and functionalities of the hosting materials.\nThis doctoral project focuses on rutile TiO$_2$(110), a prototypical oxide surface, prone to form strongly localized (so called small) electron polarons.\nBy performing a systematic analysis in the density-functional theory framework, supported by surface sensitive experiments, the fundamental polaronic properties are described in detail, clarifying the role of polarons in interesting applications.\nThe polaron formation turns out to be more favorable on specific titanium sites on the subsurface layer, due to the local electrostatic potential and lattice flexibility.\nPositively charged intrinsic impurities, such as oxygen vacancies and titanium interstitials, exert an attractive interaction on the (negatively charged) polarons.\nAs a consequence, polarons tend to populate sites in the proximity of these defects, maintaining, however, their intrinsic mobility, even at low temperature.\nThe polaron-polaron repulsion appears to be very strong, especially at short distances.\nThis repulsive interaction undermines the stability of the surface, ultimately driving structural reconstructions.\nIn addition, polarons influence significantly the chemical reactivity of the hosting material, as investigated for the CO adsorption.\nIn fact, molecules adsorbing on a polaronic site are strongly bound to the surface, due to a partial transfer of the polaron charge towards the adsorbate.\nThese findings clarify long standing issues concerning oxide surfaces, which are key in established and emerging technologies;\nmoreover, the adopted techniques and physical interpretations set the route for further investigations on other interesting phenomena and applications connected to polarons, such as electron transport, optical absorption, thermoelectricity, magnetoresistance, and high temperature superconductivity.},\nauthor = {Reticcioli, Michele and Franchini, Cesare},\nbooktitle = {University of VIenna, Faculty of Physics},\ndoi = {10.25365/thesis.55953},\nkeywords = {DFT,oxides,polarons,surface},\npages = {1--200},\nschool = {University of VIenna},\ntitle = {{Polarons on transition-metal oxide surfaces}},\nurl = {https://othes.univie.ac.at/55953/},\nyear = {2018}\n}\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The formation of polarons, i.e., charge carriers (electrons or holes) coupled with the lattice vibrations, is a pervasive phenomenon on transition-metal oxide surfaces, with a strong impact on the physical properties and functionalities of the hosting materials. This doctoral project focuses on rutile TiO$_2$(110), a prototypical oxide surface, prone to form strongly localized (so called small) electron polarons. By performing a systematic analysis in the density-functional theory framework, supported by surface sensitive experiments, the fundamental polaronic properties are described in detail, clarifying the role of polarons in interesting applications. The polaron formation turns out to be more favorable on specific titanium sites on the subsurface layer, due to the local electrostatic potential and lattice flexibility. Positively charged intrinsic impurities, such as oxygen vacancies and titanium interstitials, exert an attractive interaction on the (negatively charged) polarons. As a consequence, polarons tend to populate sites in the proximity of these defects, maintaining, however, their intrinsic mobility, even at low temperature. The polaron-polaron repulsion appears to be very strong, especially at short distances. This repulsive interaction undermines the stability of the surface, ultimately driving structural reconstructions. In addition, polarons influence significantly the chemical reactivity of the hosting material, as investigated for the CO adsorption. In fact, molecules adsorbing on a polaronic site are strongly bound to the surface, due to a partial transfer of the polaron charge towards the adsorbate. These findings clarify long standing issues concerning oxide surfaces, which are key in established and emerging technologies; moreover, the adopted techniques and physical interpretations set the route for further investigations on other interesting phenomena and applications connected to polarons, such as electron transport, optical absorption, thermoelectricity, magnetoresistance, and high temperature superconductivity.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"reticcioli-setvin-schmid-diebold-franchini-formationanddynamicsofsmallpolaronsontherutiletio2110surface-2018\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://link.aps.org/doi/10.1103/PhysRevB.98.045306 http://arxiv.org/abs/1805.01849\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'reticcioli-setvin-schmid-diebold-franchini-formationanddynamicsofsmallpolaronsontherutiletio2110surface-2018', 'https://link.aps.org/doi/10.1103/PhysRevB.98.045306 http://arxiv.org/abs/1805.01849', event);\">\n    Formation and dynamics of small polarons on the rutile TiO$_2$(110) surface.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Michele Reticcioli,  Martin Setvin,  Michael Schmid,  Ulrike Diebold,  &amp;  Cesare Franchini.\n</span>\n\n  \n\n</span>\n\n  <i>Physical Review B</i>, 98(4): 045306.  2018.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://link.aps.org/doi/10.1103/PhysRevB.98.045306 http://arxiv.org/abs/1805.01849\"\n     onclick=\"log_download('reticcioli-setvin-schmid-diebold-franchini-formationanddynamicsofsmallpolaronsontherutiletio2110surface-2018', 'https://link.aps.org/doi/10.1103/PhysRevB.98.045306 http://arxiv.org/abs/1805.01849', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Formation and dynamics of small polarons on the rutile TiO$_2$(110) surface [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PhysRevB.98.045306\"\n     onclick=\"log_download('reticcioli-setvin-schmid-diebold-franchini-formationanddynamicsofsmallpolaronsontherutiletio2110surface-2018', 'http://doi.org/10.1103/PhysRevB.98.045306', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/reticcioli-setvin-schmid-diebold-franchini-formationanddynamicsofsmallpolaronsontherutiletio2110surface-2018\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('reticcioli-setvin-schmid-diebold-franchini-formationanddynamicsofsmallpolaronsontherutiletio2110surface-2018')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Reticcioli2018a,\nabstract = {Charge trapping and the formation of polarons is a pervasive phenomenon in transition-metal oxide compounds, in particular at the surface, affecting fundamental physical properties and functionalities of the hosting materials. Here we investigate via first-principles techniques the formation and dynamics of small polarons on the reduced surface of titanium dioxide, an archetypal system for polarons, for a wide range of oxygen vacancy concentrations. We report how the essential features of polarons can be adequately accounted for in terms of a few quantities: the local structural and chemical environment, the attractive interaction between negatively charged polarons and positively charged oxygen vacancies, and the spin-dependent polaron-polaron Coulomb repulsion. We combined molecular-dynamics simulations on realistic samples derived from experimental observations with simplified static models, aiming to disentangle the various variables at play. We find that depending on the specific trapping site, different types of polarons can be formed, with distinct orbital symmetries and a different degree of localization and structural distortion. The energetically most stable polaron site is the subsurface Ti atom below the undercoordinated surface Ti atom, due to a small energy cost to distort the lattice and a suitable electrostatic potential. Polaron-polaron repulsion and polaron-vacancy attraction determine the spatial distribution of polarons as well as the energy of the polaronic in-gap state. In the range of experimentally reachable oxygen vacancy concentrations, the calculated data are in excellent agreement with observations, thus validating the overall interpretation.},\n%archivePrefix = {arXiv},\n%arxivId = {1805.01849},\nauthor = {Reticcioli, Michele and Setvin, Martin and Schmid, Michael and Diebold, Ulrike and Franchini, Cesare},\ndoi = {10.1103/PhysRevB.98.045306},\n%eprint = {1805.01849},\nissn = {24699969},\njournal = {Physical Review B},\nkeywords = {doi:10.1103/PhysRevB.98.045306 url:https://doi.org},\nnumber = {4},\npages = {045306},\npublisher = {American Physical Society},\ntitle = {{Formation and dynamics of small polarons on the rutile TiO$_2$(110) surface}},\nurl = {https://link.aps.org/doi/10.1103/PhysRevB.98.045306 http://arxiv.org/abs/1805.01849},\nvolume = {98},\nyear = {2018}\n}\n\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Charge trapping and the formation of polarons is a pervasive phenomenon in transition-metal oxide compounds, in particular at the surface, affecting fundamental physical properties and functionalities of the hosting materials. Here we investigate via first-principles techniques the formation and dynamics of small polarons on the reduced surface of titanium dioxide, an archetypal system for polarons, for a wide range of oxygen vacancy concentrations. We report how the essential features of polarons can be adequately accounted for in terms of a few quantities: the local structural and chemical environment, the attractive interaction between negatively charged polarons and positively charged oxygen vacancies, and the spin-dependent polaron-polaron Coulomb repulsion. We combined molecular-dynamics simulations on realistic samples derived from experimental observations with simplified static models, aiming to disentangle the various variables at play. We find that depending on the specific trapping site, different types of polarons can be formed, with distinct orbital symmetries and a different degree of localization and structural distortion. The energetically most stable polaron site is the subsurface Ti atom below the undercoordinated surface Ti atom, due to a small energy cost to distort the lattice and a suitable electrostatic potential. Polaron-polaron repulsion and polaron-vacancy attraction determine the spatial distribution of polarons as well as the energy of the polaronic in-gap state. In the range of experimentally reachable oxygen vacancy concentrations, the calculated data are in excellent agreement with observations, thus validating the overall interpretation.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"setvin-reticcioli-poelzleitner-hulva-schmid-boatner-franchini-diebold-polaritycompensationmechanismsontheperovskitesurfacektao3001-2018\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://www.sciencemag.org/lookup/doi/10.1126/science.aar2287\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'setvin-reticcioli-poelzleitner-hulva-schmid-boatner-franchini-diebold-polaritycompensationmechanismsontheperovskitesurfacektao3001-2018', 'http://www.sciencemag.org/lookup/doi/10.1126/science.aar2287', event);\">\n    Polarity compensation mechanisms on the perovskite surface KTaO$_3$(001).\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Martin Setvin,  Michele Reticcioli,  Flora Poelzleitner,  Jan Hulva,  Michael Schmid,  Lynn A. Boatner,  Cesare Franchini,  &amp;  Ulrike Diebold.\n</span>\n\n  \n\n</span>\n\n  <i>Science</i>, 359(6375): 572–575. feb 2018.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://www.sciencemag.org/lookup/doi/10.1126/science.aar2287\"\n     onclick=\"log_download('setvin-reticcioli-poelzleitner-hulva-schmid-boatner-franchini-diebold-polaritycompensationmechanismsontheperovskitesurfacektao3001-2018', 'http://www.sciencemag.org/lookup/doi/10.1126/science.aar2287', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Polarity compensation mechanisms on the perovskite surface KTaO$_3$(001) [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1126/science.aar2287\"\n     onclick=\"log_download('setvin-reticcioli-poelzleitner-hulva-schmid-boatner-franchini-diebold-polaritycompensationmechanismsontheperovskitesurfacektao3001-2018', 'http://doi.org/10.1126/science.aar2287', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/setvin-reticcioli-poelzleitner-hulva-schmid-boatner-franchini-diebold-polaritycompensationmechanismsontheperovskitesurfacektao3001-2018\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n  &nbsp;\n  <span class=\"bibbase_stats_paper\" style=\"color: #777;\">\n    <span>3 downloads</span>\n  </span>\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('setvin-reticcioli-poelzleitner-hulva-schmid-boatner-franchini-diebold-polaritycompensationmechanismsontheperovskitesurfacektao3001-2018')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Setvin2018a,\nabstract = {The stacking of alternating charged planes in ionic crystals creates a diverging electrostatic energy—a “polar catastrophe”—that must be compensated at the surface. We used scanning probe microscopies and density functional theory to study compensation mechanisms at the perovskite potassium tantalate (KTaO$_3$) (001) surface as increasing degrees of freedom were enabled. The as-cleaved surface in vacuum is frozen in place but immediately responds with an insulator-to-metal transition and possibly ferroelectric lattice distortions. Annealing in vacuum allows the formation of isolated oxygen vacancies, followed by a complete rearrangement of the top layers into an ordered pattern of KO and TaO2 stripes. The optimal solution is found after exposure to water vapor through the formation of a hydroxylated overlayer with ideal geometry and charge.},\nauthor = {Setvin, Martin and Reticcioli, Michele and Poelzleitner, Flora and Hulva, Jan and Schmid, Michael and Boatner, Lynn A. and Franchini, Cesare and Diebold, Ulrike},\ndoi = {10.1126/science.aar2287},\nissn = {10959203},\njournal = {Science},\nmonth = {feb},\nnumber = {6375},\npages = {572--575},\npmid = {29420289},\ntitle = {{Polarity compensation mechanisms on the perovskite surface KTaO$_3$(001)}},\nurl = {http://www.sciencemag.org/lookup/doi/10.1126/science.aar2287},\nvolume = {359},\nyear = {2018}\n}\n\n\n%@article{Pacchioni2017,\n%author = {Pacchioni, Giulia},\n%doi = {10.1038/natrevmats.2017.71},\n%issn = {2058-8437},\n%journal = {Nature Reviews Materials},\n%month = {oct},\n%pages = {17071},\n%publisher = {Macmillan Publishers Limited},\n%title = {{Surface reconstructions: Polaron bricklayers at work}},\n%url = {http://dx.doi.org/10.1038/natrevmats.2017.71 http://www.nature.com/articles/natrevmats201771 http://rdcu.be/wPGl},\n%volume = {2},\n%year = {2017}\n%}\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The stacking of alternating charged planes in ionic crystals creates a diverging electrostatic energy—a “polar catastrophe”—that must be compensated at the surface. We used scanning probe microscopies and density functional theory to study compensation mechanisms at the perovskite potassium tantalate (KTaO$_3$) (001) surface as increasing degrees of freedom were enabled. The as-cleaved surface in vacuum is frozen in place but immediately responds with an insulator-to-metal transition and possibly ferroelectric lattice distortions. Annealing in vacuum allows the formation of isolated oxygen vacancies, followed by a complete rearrangement of the top layers into an ordered pattern of KO and TaO2 stripes. The optimal solution is found after exposure to water vapor through the formation of a hydroxylated overlayer with ideal geometry and charge.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2017\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2017')\"\n      onkeypress=\"toggleGroup('group_2017')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2017</span>\n      <span class=\"bibbase_group_count\">\n        \n        (2)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"reticcioli-setvin-hao-flauger-kresse-schmid-diebold-franchini-polarondrivensurfacereconstructions-2017\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"https://link.aps.org/doi/10.1103/PhysRevX.7.031053\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'reticcioli-setvin-hao-flauger-kresse-schmid-diebold-franchini-polarondrivensurfacereconstructions-2017', 'https://link.aps.org/doi/10.1103/PhysRevX.7.031053', event);\">\n    Polaron-driven surface reconstructions.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Michele Reticcioli,  Martin Setvin,  Xianfeng Hao,  Peter Flauger,  Georg Kresse,  Michael Schmid,  Ulrike Diebold,  &amp;  Cesare Franchini.\n</span>\n\n  \n\n</span>\n\n  <i>Physical Review X</i>, 7(3): 031053. sep 2017.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"https://link.aps.org/doi/10.1103/PhysRevX.7.031053\"\n     onclick=\"log_download('reticcioli-setvin-hao-flauger-kresse-schmid-diebold-franchini-polarondrivensurfacereconstructions-2017', 'https://link.aps.org/doi/10.1103/PhysRevX.7.031053', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Polaron-driven surface reconstructions [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PhysRevX.7.031053\"\n     onclick=\"log_download('reticcioli-setvin-hao-flauger-kresse-schmid-diebold-franchini-polarondrivensurfacereconstructions-2017', 'http://doi.org/10.1103/PhysRevX.7.031053', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/reticcioli-setvin-hao-flauger-kresse-schmid-diebold-franchini-polarondrivensurfacereconstructions-2017\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('reticcioli-setvin-hao-flauger-kresse-schmid-diebold-franchini-polarondrivensurfacereconstructions-2017')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Reticcioli2017d,\nabstract = {Geometric and electronic surface reconstructions determine the physical and chemical properties of surfaces and, consequently, their functionality in applications. The reconstruction of a surface minimizes its surface free energy in otherwise thermodynamically unstable situations, typically caused by dangling bonds, lattice stress, or a divergent surface potential, and it is achieved by a cooperative modification of the atomic and electronic structure. Here, we combined first-principles calculations and surface techniques (scanning tunneling microscopy, non-contact atomic force microscopy, scanning tunneling spectroscopy) to report that the repulsion between negatively charged polaronic quasiparticles, formed by the interaction between excess electrons and the lattice phonon field, plays a key role in surface reconstructions. As a paradigmatic example, we explain the (1$\\times$1) to (1$\\times$2) transition in rutile TiO$_2$(110).},\nauthor = {Reticcioli, Michele and Setvin, Martin and Hao, Xianfeng and Flauger, Peter and Kresse, Georg and Schmid, Michael and Diebold, Ulrike and Franchini, Cesare},\ndoi = {10.1103/PhysRevX.7.031053},\nissn = {21603308},\njournal = {Physical Review X},\nmonth = {sep},\nnumber = {3},\npages = {031053},\ntitle = {{Polaron-driven surface reconstructions}},\nurl = {https://link.aps.org/doi/10.1103/PhysRevX.7.031053},\nvolume = {7},\nyear = {2017}\n}\n\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  Geometric and electronic surface reconstructions determine the physical and chemical properties of surfaces and, consequently, their functionality in applications. The reconstruction of a surface minimizes its surface free energy in otherwise thermodynamically unstable situations, typically caused by dangling bonds, lattice stress, or a divergent surface potential, and it is achieved by a cooperative modification of the atomic and electronic structure. Here, we combined first-principles calculations and surface techniques (scanning tunneling microscopy, non-contact atomic force microscopy, scanning tunneling spectroscopy) to report that the repulsion between negatively charged polaronic quasiparticles, formed by the interaction between excess electrons and the lattice phonon field, plays a key role in surface reconstructions. As a paradigmatic example, we explain the (1$×$1) to (1$×$2) transition in rutile TiO$_2$(110).\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"reticcioli-profeta-franchini-continenza-rudopinginironbasedpnictidestheunfoldeddominantroleofstructuraleffectsforsuperconductivity-2017\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://link.aps.org/doi/10.1103/PhysRevB.95.214510\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'reticcioli-profeta-franchini-continenza-rudopinginironbasedpnictidestheunfoldeddominantroleofstructuraleffectsforsuperconductivity-2017', 'http://link.aps.org/doi/10.1103/PhysRevB.95.214510', event);\">\n    Ru doping in iron-based pnictides: The \"unfolded\" dominant role of structural effects for superconductivity.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   M. Reticcioli,  G. Profeta,  C. Franchini,  &amp;  A. Continenza.\n</span>\n\n  \n\n</span>\n\n  <i>Physical Review B</i>, 95(21): 214510.  2017.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://link.aps.org/doi/10.1103/PhysRevB.95.214510\"\n     onclick=\"log_download('reticcioli-profeta-franchini-continenza-rudopinginironbasedpnictidestheunfoldeddominantroleofstructuraleffectsforsuperconductivity-2017', 'http://link.aps.org/doi/10.1103/PhysRevB.95.214510', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Ru doping in iron-based pnictides: The &quot;unfolded&quot; dominant role of structural effects for superconductivity [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PhysRevB.95.214510\"\n     onclick=\"log_download('reticcioli-profeta-franchini-continenza-rudopinginironbasedpnictidestheunfoldeddominantroleofstructuraleffectsforsuperconductivity-2017', 'http://doi.org/10.1103/PhysRevB.95.214510', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/reticcioli-profeta-franchini-continenza-rudopinginironbasedpnictidestheunfoldeddominantroleofstructuraleffectsforsuperconductivity-2017\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('reticcioli-profeta-franchini-continenza-rudopinginironbasedpnictidestheunfoldeddominantroleofstructuraleffectsforsuperconductivity-2017')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Reticcioli2017b,\nabstract = {We present an ab initio study of Ru substitution in two different compounds, BaFe$_2$As$_2$ and LaFeAsO, pure and F doped. Despite the many similarities among them, Ru substitution has very different effects on these compounds. By means of an unfolding technique, which allows us to trace back the electronic states into the primitive cell of the pure compounds, we are able to disentangle the effects brought by the local structural deformations and by the impurity potential to the states at the Fermi level. Our results are compared with available experiments and show (i) satisfying agreement of the calculated electronic properties with experiments, confirming the presence of a magnetic order on a short-range scale, and (ii) Fermi surfaces strongly dependent on the internal structural parameters, more than on the impurity potential. These results enter a widely discussed field in the literature and provide a better understanding of the role of Ru in iron pnictides: although isovalent to Fe, the Ru-Fe substitution leads to changes in the band structure at the Fermi level mainly related to local structural modifications.},\n%archivePrefix = {arXiv},\n%arxivId = {1701.02498},\nauthor = {Reticcioli, M. and Profeta, G. and Franchini, C. and Continenza, A.},\ndoi = {10.1103/PhysRevB.95.214510},\n%eprint = {1701.02498},\nissn = {24699969},\njournal = {Physical Review B},\nnumber = {21},\npages = {214510},\ntitle = {{Ru doping in iron-based pnictides: The &quot;unfolded&quot; dominant role of structural effects for superconductivity}},\nurl = {http://link.aps.org/doi/10.1103/PhysRevB.95.214510},\nvolume = {95},\nyear = {2017}\n}\n\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  We present an ab initio study of Ru substitution in two different compounds, BaFe$_2$As$_2$ and LaFeAsO, pure and F doped. Despite the many similarities among them, Ru substitution has very different effects on these compounds. By means of an unfolding technique, which allows us to trace back the electronic states into the primitive cell of the pure compounds, we are able to disentangle the effects brought by the local structural deformations and by the impurity potential to the states at the Fermi level. Our results are compared with available experiments and show (i) satisfying agreement of the calculated electronic properties with experiments, confirming the presence of a magnetic order on a short-range scale, and (ii) Fermi surfaces strongly dependent on the internal structural parameters, more than on the impurity potential. These results enter a widely discussed field in the literature and provide a better understanding of the role of Ru in iron pnictides: although isovalent to Fe, the Ru-Fe substitution leads to changes in the band structure at the Fermi level mainly related to local structural modifications.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n  <div class=\"bibbase_group_whole\" id=\"group_2016\">\n    <div class=\"bibbase_group\"\n      onclick=\"toggleGroup('group_2016')\"\n      onkeypress=\"toggleGroup('group_2016')\"\n      tabindex=\"0\">\n      <i class=\"fa fa-angle-down bibbase_group_head_icon\"></i>&nbsp;\n      <span>2016</span>\n      <span class=\"bibbase_group_count\">\n        \n        (2)\n        \n      </span>\n    </div>\n    <div class=\"bibbase_group_body\">\n      \n  \n  <div class=\"bibbase_paper\" id=\"reticcioli-profeta-franchini-continenza-effectivebandstructureofrudopedbafe2as2-2016\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://stacks.iop.org/1742-6596/689/i=1/a=012027?key=crossref.b8860a0b55aa23ea7909259273a350ae\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'reticcioli-profeta-franchini-continenza-effectivebandstructureofrudopedbafe2as2-2016', 'http://stacks.iop.org/1742-6596/689/i=1/a=012027?key=crossref.b8860a0b55aa23ea7909259273a350ae', event);\">\n    Effective band structure of Ru-doped BaFe$_2$As$_2$.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   M. Reticcioli,  G. Profeta,  C. Franchini,  &amp;  A. Continenza.\n</span>\n\n  \n\n</span>\n\n  <i>Journal of Physics: Conference Series</i>, 689(1): 012027.  2016.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://stacks.iop.org/1742-6596/689/i=1/a=012027?key=crossref.b8860a0b55aa23ea7909259273a350ae\"\n     onclick=\"log_download('reticcioli-profeta-franchini-continenza-effectivebandstructureofrudopedbafe2as2-2016', 'http://stacks.iop.org/1742-6596/689/i=1/a=012027?key=crossref.b8860a0b55aa23ea7909259273a350ae', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Effective band structure of Ru-doped BaFe$_2$As$_2$ [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1088/1742-6596/689/1/012027\"\n     onclick=\"log_download('reticcioli-profeta-franchini-continenza-effectivebandstructureofrudopedbafe2as2-2016', 'http://doi.org/10.1088/1742-6596/689/1/012027', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/reticcioli-profeta-franchini-continenza-effectivebandstructureofrudopedbafe2as2-2016\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('reticcioli-profeta-franchini-continenza-effectivebandstructureofrudopedbafe2as2-2016')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Reticcioli2016a,\nabstract = {The use of lattice cells in real space that are arbitrarily larger than the primitive one, is nowadays more and more often required by ab initio calculations to study disorder, vacancy or doping effects in real materials. This leads, however, to complex band structures which are hard to interpret. Therefore an unfolding procedure is sought for in order to obtain useful data, directly comparable with experimental results, such as angle-resolved photoemission spectroscopy measurements. Here, we present an extension of the unfolding procedure recently implemented in the VASP code, which includes a projection scheme that leads to a full reconstruction of the primitive space. As a test case, we apply this newly implemented scheme to the Ru-doped BaFe$_2$As$_2$ superconducting compound. The results provide a clear description of the effective electronic band structure in the conventional Brillouin zone, highlighting the crucial role played by doping in this compound.},\nauthor = {Reticcioli, M. and Profeta, G. and Franchini, C. and Continenza, A.},\ndoi = {10.1088/1742-6596/689/1/012027},\nissn = {17426596},\njournal = {Journal of Physics: Conference Series},\nnumber = {1},\npages = {012027},\ntitle = {{Effective band structure of Ru-doped BaFe$_2$As$_2$}},\nurl = {http://stacks.iop.org/1742-6596/689/i=1/a=012027?key=crossref.b8860a0b55aa23ea7909259273a350ae},\nvolume = {689},\nyear = {2016}\n}\n\n\t\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  The use of lattice cells in real space that are arbitrarily larger than the primitive one, is nowadays more and more often required by ab initio calculations to study disorder, vacancy or doping effects in real materials. This leads, however, to complex band structures which are hard to interpret. Therefore an unfolding procedure is sought for in order to obtain useful data, directly comparable with experimental results, such as angle-resolved photoemission spectroscopy measurements. Here, we present an extension of the unfolding procedure recently implemented in the VASP code, which includes a projection scheme that leads to a full reconstruction of the primitive space. As a test case, we apply this newly implemented scheme to the Ru-doped BaFe$_2$As$_2$ superconducting compound. The results provide a clear description of the effective electronic band structure in the conventional Brillouin zone, highlighting the crucial role played by doping in this compound.\n</div>\n\n\n</div>\n\n\n  <div class=\"bibbase_paper\" id=\"liu-reticcioli-kim-continenza-kresse-sarma-chen-franchini-electronandholedopingintherelativisticmottinsulatorsr2iro4afirstprinciplesstudyusingbandunfoldingtechnique-2016\">\n  <span class=\"bibbase_paper_titleauthoryear\">\n\n  \n  <span class=\"bibbase_paper_title\">\n  \n  \n  \n  <a href=\"http://link.aps.org/doi/10.1103/PhysRevB.94.195145\"\n     onclick=\"return trackOutboundLink('publications', 'click', 'liu-reticcioli-kim-continenza-kresse-sarma-chen-franchini-electronandholedopingintherelativisticmottinsulatorsr2iro4afirstprinciplesstudyusingbandunfoldingtechnique-2016', 'http://link.aps.org/doi/10.1103/PhysRevB.94.195145', event);\">\n    Electron and hole doping in the relativistic Mott insulator Sr$_2$IrO$_4$: A first-principles study using band unfolding technique.\n  </a>\n  \n  \n  \n</span>\n\n  <span class=\"bibbase_paper_author\">\n   Peitao Liu,  Michele Reticcioli,  Bongjae Kim,  Alessandra Continenza,  Georg Kresse,  D. Sarma,  Xing Qiu Chen,  &amp;  Cesare Franchini.\n</span>\n\n  \n\n</span>\n\n  <i>Physical Review B</i>, 94(19): 195145.  2016.\n  <span class=\"note\"></span>\n\n<span class=\"bibbase_note\"></span>\n\n<br class=\"bibbase_paper_content\"/>\n\n<span class=\"bibbase_paper_content dontprint\">\n\n  \n  <a href=\"http://link.aps.org/doi/10.1103/PhysRevB.94.195145\"\n     onclick=\"log_download('liu-reticcioli-kim-continenza-kresse-sarma-chen-franchini-electronandholedopingintherelativisticmottinsulatorsr2iro4afirstprinciplesstudyusingbandunfoldingtechnique-2016', 'http://link.aps.org/doi/10.1103/PhysRevB.94.195145', event.ctrlKey, event)\">\n    <img src=\"//bibbase.org/img/filetypes/link.svg\"\n\t     alt=\"Electron and hole doping in the relativistic Mott insulator Sr$_2$IrO$_4$: A first-principles study using band unfolding technique [link]\"\n       title=\"Paper\"\n\t     class=\"bibbase_icon\"\n         ><span class=\"bibbase_icon_text\">Paper</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"http://doi.org/10.1103/PhysRevB.94.195145\"\n     onclick=\"log_download('liu-reticcioli-kim-continenza-kresse-sarma-chen-franchini-electronandholedopingintherelativisticmottinsulatorsr2iro4afirstprinciplesstudyusingbandunfoldingtechnique-2016', 'http://doi.org/10.1103/PhysRevB.94.195145', event.ctrlKey)\"\n     class=\"bibbase doi link\">\n    <span>doi</span></a>\n  &nbsp;\n  \n\n  \n  <a href=\"//bibbase.org/network/publication/liu-reticcioli-kim-continenza-kresse-sarma-chen-franchini-electronandholedopingintherelativisticmottinsulatorsr2iro4afirstprinciplesstudyusingbandunfoldingtechnique-2016\"\n     class=\"bibbase bibbase_page link\">link</a>\n  &nbsp;\n  \n\n  <a href=\"#\"\n     onclick=\"showBib(event); return false;\"\n     class=\"bibbase bibtex link\">bibtex\n    <i class=\"fa fa-caret-down\"></i></a>\n\n  \n  &nbsp;\n  <a class=\"bibbase_abstract_link bibbase link\"\n     href=\"#\"\n     onclick=\"showAbstract(event); return false;\">\n    abstract <i class=\"fa fa-caret-down\"></i></a>\n  \n\n  \n\n  <!-- <a class=\"bibbase read link hidden\" -->\n  <!--    href=\"javascript:toggleRead('liu-reticcioli-kim-continenza-kresse-sarma-chen-franchini-electronandholedopingintherelativisticmottinsulatorsr2iro4afirstprinciplesstudyusingbandunfoldingtechnique-2016')\" -->\n  <!--    title=\"Marking this paper as read adds it to your library on BibBase.\" -->\n  <!--    > -->\n  <!--   <i class=\"fa fa-check\"></i>&nbsp; -->\n  <!--   <span>mark as read</span> -->\n  <!-- </a> -->\n\n  &nbsp;\n  \n  \n\n</span>\n\n<div class=\"well well-small bibbase\" data-type=\"bibtex\"\n     style=\"display:none\">\n  <pre style=\"white-space: pre-wrap;\">@article{Liu2016,\nabstract = {We study the effects of dilute La and Rh substitutional doping on the electronic structure of the relativistic Mott insulator Sr$_2$IrO$_4$ using fully relativistic and magnetically noncollinear density functional theory with the inclusion of an on-site Hubbard U. To model doping effects, we have adopted the supercell approach, that allows for a realistic treatment of structural relaxations and electronic effects beyond a purely rigid band approach. By means of the band unfolding technique we have computed the spectral function and constructed the effective band structure and Fermi surface (FS) in the primitive cell, which are readily comparable with available experimental data. Our calculations clearly indicate that La and Rh doping can be interpreted as effective electron and (fractional) hole doping, respectively. We found that both electron and hole doping induce an insulating-to-metal transition (IMT) but with different characteristics. In Sr2-xLaxIrO4 the IMT is accompanied by a moderate renormalization of the electronic correlation substantiated by a reduction of the effective on-site Coulomb repulsion U-J from 1.6 eV (x=0) to 1.4 eV (metallic regime of x=12.5%). The progressive closing of the relativistic Mott gap leads to the emergence of connected elliptical electron pockets at ($\\pi$/2,$\\pi$/2) and less intense features at X on the Fermi surface. The average ordered magnetic moment is slightly reduced upon doping, but the canted antiferromagnetic state is perturbed on the Ir-O planes located near the La atoms. The substitution of Ir with the nominally isovalent Rh is accompanied by a substantial hole transfer from the Rh site to the nearest-neighbor Ir sites. This shifts down the chemical potential, creates almost circular disconnected hole pockets in the FS, and establishes the emergence of a two-dimensional metallic state formed by conducting Rh planes intercalated by insulating Ir planes. Finally, our data indicate that hole doping causes a flipping of the in-plane net ferromagnetic moment on the Rh plane and induces a magnetic transition from the antiferromagnetic (AF)-I to the AF-II ordering.},\n%archivePrefix = {arXiv},\n%arxivId = {1606.09112},\nauthor = {Liu, Peitao and Reticcioli, Michele and Kim, Bongjae and Continenza, Alessandra and Kresse, Georg and Sarma, D. D. and Chen, Xing Qiu and Franchini, Cesare},\ndoi = {10.1103/PhysRevB.94.195145},\n%eprint = {1606.09112},\nissn = {24699969},\njournal = {Physical Review B},\nnumber = {19},\npages = {195145},\ntitle = {{Electron and hole doping in the relativistic Mott insulator Sr$_2$IrO$_4$: A first-principles study using band unfolding technique}},\nurl = {http://link.aps.org/doi/10.1103/PhysRevB.94.195145},\nvolume = {94},\nyear = {2016}\n}\n\n\n</pre>\n</div>\n\n\n<div class=\"well well-small bibbase\" data-type=\"abstract\"\n     style=\"display:none\">\n  We study the effects of dilute La and Rh substitutional doping on the electronic structure of the relativistic Mott insulator Sr$_2$IrO$_4$ using fully relativistic and magnetically noncollinear density functional theory with the inclusion of an on-site Hubbard U. To model doping effects, we have adopted the supercell approach, that allows for a realistic treatment of structural relaxations and electronic effects beyond a purely rigid band approach. By means of the band unfolding technique we have computed the spectral function and constructed the effective band structure and Fermi surface (FS) in the primitive cell, which are readily comparable with available experimental data. Our calculations clearly indicate that La and Rh doping can be interpreted as effective electron and (fractional) hole doping, respectively. We found that both electron and hole doping induce an insulating-to-metal transition (IMT) but with different characteristics. In Sr2-xLaxIrO4 the IMT is accompanied by a moderate renormalization of the electronic correlation substantiated by a reduction of the effective on-site Coulomb repulsion U-J from 1.6 eV (x=0) to 1.4 eV (metallic regime of x=12.5%). The progressive closing of the relativistic Mott gap leads to the emergence of connected elliptical electron pockets at ($π$/2,$π$/2) and less intense features at X on the Fermi surface. The average ordered magnetic moment is slightly reduced upon doping, but the canted antiferromagnetic state is perturbed on the Ir-O planes located near the La atoms. The substitution of Ir with the nominally isovalent Rh is accompanied by a substantial hole transfer from the Rh site to the nearest-neighbor Ir sites. This shifts down the chemical potential, creates almost circular disconnected hole pockets in the FS, and establishes the emergence of a two-dimensional metallic state formed by conducting Rh planes intercalated by insulating Ir planes. Finally, our data indicate that hole doping causes a flipping of the in-plane net ferromagnetic moment on the Rh plane and induces a magnetic transition from the antiferromagnetic (AF)-I to the AF-II ordering.\n</div>\n\n\n</div>\n\n\n\n\n\n    </div>\n  </div>\n\n\n\n\n  </div>\n\n\n  <!-- Modal -->\n\n  <!-- <iframe id=\"bibbase_network_frame\" -->\n  <!--         src=\"//bibbase.org/network/control\" -->\n  <!--         style=\"display: none;\"> -->\n  <!-- </iframe> -->\n\n</div>\n"}; document.write(bibbase_data.data);