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

Abstract

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.

References in corpus (1)

• A Surface Reconstruction with a Fractional Hole: $(\sqrt{5}\times \sqrt{5})R26.6^{\circ }$ LaAlO${}_3$ (001)

Cited by in corpus (8)

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• Does a pristine, unreconstructed SrTiO${}_3$(001) surface exist?
• Oxygen adatoms at SrTiO3(001): A density-functional theory study
• Selective growth of perovskite oxides on SrTiO3 (001) by control of surface reconstructions
• Time-resolved photoluminescence of n-doped SrTiO_3
• A chemical imaging and Nano-ARPES study of well-ordered thermally reduced SrTiO3(100)