Atomic-scale structure of the SrTi O3 (001) -c (6×2) reconstruction: Experiments and first-principles calculations

C. H. Lanier, A. Van De Walle, N. Erdman, E. Landree, O. Warschkow, A. Kazimirov, K. R. Poeppelmeier, J. Zegenhagen, M. Asta, L. D. Marks

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Abstract

The c (6×2) is a reconstruction of the SrTi O3 (001) surface that is formed between 1050 and 1100°C in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c (6×2) 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 Ti O2 units are present on the surface. Simulated scanning tunneling microscopy images based on the electronic structure calculations are consistent with experimental images.

Original languageEnglish
Article number045421
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume76
Issue number4
DOIs
Publication statusPublished - Jul 23 2007

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Lanier, C. H., Van De Walle, A., Erdman, N., Landree, E., Warschkow, O., Kazimirov, A., Poeppelmeier, K. R., Zegenhagen, J., Asta, M., & Marks, L. D. (2007). Atomic-scale structure of the SrTi O3 (001) -c (6×2) reconstruction: Experiments and first-principles calculations. Physical Review B - Condensed Matter and Materials Physics, 76(4), [045421]. https://doi.org/10.1103/PhysRevB.76.045421