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The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formedbetween 1050-1100oC in oxidizing annealing conditions. This work proposes amodel for the atomic structure for the c(6x2) obtained through a combination ofresults from transmission electron diffraction, surface x-ray diffraction,direct methods analysis, computational combinational screening, and densityfunctional theory. As it is formed at high temperatures, the surface is complexand can be described as a short-range ordered phase featuring microscopicdomains composed of four main structural motifs. Additionally, non-periodicTiO2 units are present on the surface. Simulated scanning tunneling microscopyimages based on the electronic structure calculations are consistent withexperimental images.

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