A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO3, PbZrO3 and SrTiO3 perovskites

Yu F. Zhukovskii*, E. A. Kotomin, S. Piskunov, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

40 Scopus citations


Using the DFT-HF hybrid LCAO approach as implemented in the CRYSTAL computer code, we have performed large supercell comparative calculations of neutral O vacancies (F centers) in the bulk and on the (001) surface of three cubic perovskite crystals (SrTiO3, PbTiO3, and PbZrO3). The local lattice relaxation, charge redistribution, and positions of defect energy levels within the band gap are compared. It is shown that the difference in the chemical composition of host materials leads to quite different defect properties.

Original languageEnglish (US)
Pages (from-to)1359-1362
Number of pages4
JournalSolid State Communications
Issue number33-34
StatePublished - Sep 2009


  • A. ABO perovskites
  • C. Oxygen vacancies
  • D. Optical properties
  • E. ab initio calculations

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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