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.
@article{arxiv.0707.2561,
title = {Atomic-scale structure of the SrTiO3(001)-c(6x2) reconstruction: Experiments and first-principles calculations},
author = {C. H. Lanier and A. van de Walle and N. Erdman and E. Landree and O. Warschkow and A. Kazimirov and K. R. Poeppelmeier and J. Zegenhagen and M. Asta and L. D. Marks},
journal= {arXiv preprint arXiv:0707.2561},
year = {2009}
}