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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

52 Scopus citations


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 (US)
Article number045421
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number4
StatePublished - Jul 23 2007

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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