Ab initio study of SrTiO3 surfaces

J. Padilla, David Vanderbilt

Research output: Contribution to journalArticle

223 Scopus citations


We present first-principles total-energy calculations of (001) surfaces of SrTiO3. Both SrO-terminated and TiO2-terminated surfaces are considered, and the results are compared with previous calculations for BaTiO3 surfaces. The major differences are in the details of the relaxed surface structures. Our calculations argue against the existence of a large ferroelectric relaxation in the surface layer, as had been previously proposed. We do find some indications of a weak surface ferroelectric instability, but so weak as to be easily destroyed by thermal fluctuations, except perhaps at quite low temperatures. We also compute surface relaxation energies and surface electronic band structures, obtaining results that are generally similar to those for BaTiO3.

Original languageEnglish (US)
Pages (from-to)64-70
Number of pages7
JournalSurface Science
Issue number1
StatePublished - Nov 27 1998

All Science Journal Classification (ASJC) codes

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


  • Density functional calculations
  • Dielectric phenomena
  • Surface energy
  • Surface relaxation and reconstruction

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