TiO2-rich reconstructions of SrTiO3(001): A theoretical study of structural patterns

Oliver Warschkow*, Mark Asta, Natasha Erdman, Kenneth R. Poeppelmeier, Donald E. Ellis, Laurence D. Marks

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

53 Scopus citations


We have recently reported structure solutions for the (2 × 1) and c(4 × 2) reconstructions of SrTiO3(001) based on high-resolution electron microscopy, direct methods analysis of diffraction data and density functional theory. Both reconstructions were found to be TiO2-rich and feature a single overlayer of TiO2 stoichiometry on top of a bulk-like TiO2 layer. Qualitatively, the two reconstruction geometries differ in the cation sub-lattice of the overlayer only, where Ti atoms occupy half of the fivefold cation sites. In the present work we use density functional theory to generate a number of variations of this structural motif in search of patterns of stability. We find a reliable predictor for the reconstruction energy in the ability of oxygen atoms to relax vertically out of the overlayer plane to minimize non-bonded oxygen-oxygen repulsions. Out-of-plane relaxation of oxygen atoms in turn is modulated by the number and relative position of coordinating Ti atoms, which yields simple empirical rules as to how cations are distributed in low energy reconstructions.

Original languageEnglish (US)
Pages (from-to)446-456
Number of pages11
JournalSurface Science
Issue number3
StatePublished - Dec 20 2004


  • And topology
  • Density functional calculations
  • Morphology
  • Oxygen
  • Roughness
  • Surface relaxation and reconstruction
  • Surface structure

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


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