SrTiO3 (001) (2x1) reconstructions: first-principles calculations of surface energy and atomic structure compared with scanning tunnelling microscopy images

Abstract

(1×1) and (2×1) reconstructions of the (001) SrTiO3 surface were studied using the first-principles full-potential linear muffin-tin orbital method. Surface energies were calculated as a function of TiO2 chemical potential, oxygen partial pressure pO2 and temperature. The (1×1) unreconstructed surfaces were found to be energetically stable for many of the… (More)

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@inproceedings{JohnstonSrTiO3, title={SrTiO3 (001) (2x1) reconstructions: first-principles calculations of surface energy and atomic structure compared with scanning tunnelling microscopy images}, author={Karen Johnston and Martin R. Castell and Anthony T. Paxton and Michael W. Finnis} }