Atomic-scale structure of the SrTiO3(001)-c(6x2) reconstruction: Experiments and first-principles calculations

Details Atomic-scale structure of the SrTiO3(001)-c(6x2) reconstruction: Experiments and first-principles calculations Atomic-scale structure of the SrTiO3(001)-c(6x2) reconstruction: Experiments and first-principles calculations

2007-07-17

arxiv.org/abs/0707.2561v1

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.76.045421

The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050-1100oC in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6x2) obtained through a combination of results from transmission electron diffraction, surface x-ray diffraction, direct methods analysis, computational combinational screening, and density functional theory. As it is formed at high temperatures, the surface is complex and can be described as a short-range ordered phase featuring microscopic domains composed of four main structural motifs. Additionally, non-periodic TiO2 units are present on the surface. Simulated scanning tunneling microscopy images based on the electronic structure calculations are consistent with experimental images.

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