Polarity compensation mechanisms on the perovskite surface KTaO$

Polarity compensation mechanisms on the perovskite surface KTaO$_3$(001). Setvin, M., Reticcioli, M., Poelzleitner, F., Hulva, J., Schmid, M., Boatner, L. A., Franchini, C., & Diebold, U. Science, 359(6375):572–575, feb, 2018.

Paper doi abstract bibtex

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.

@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}
%}

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