Atomic-scale structure of theSrTiO3(001)−c(6×2)

The $c(6\ifmmode\times\else\texttimes\fi{}2)$ is a reconstruction of the $\mathrm{Sr}\mathrm{Ti}{\mathrm{O}}_{3}(001)$ surface that is formed between 1050 and $1100\phantom{\rule{0.2em}{0ex}}\ifmmode^\circ\else\textdegree\fi{}\mathrm{C}$ in oxidizing annealing conditions. This work proposes a model for the atomic structure for the $c(6\ifmmode\times\else\texttimes\fi{}2)$ 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, nonperiodic $\mathrm{Ti}{\mathrm{O}}_{2}$ units are present on the surface. Simulated scanning tunneling microscopy images based on the electronic structure calculations are consistent with experimental images.