@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}
}

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