Periodic models in quantum chemical simulations of F centers in crystalline metal oxides

Yuri F. Zhukovskii*, Eugene A. Kotomin, Robert A. Evarestov, Donald E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

71 Scopus citations


We present a survey of recent first principles simulations of the neutral oxygen vacancies (F centers) existing as native or radiation-induced point defects in various crystalline metal oxides in different forms (bulk, bare substrate surface, and on the interface with metal adsorbates). We mainly consider periodic models in calculations of point defects using the metal oxide supercell or cyclic clusters. We compare different formalisms of first principles calculations, mostly the Density Functional Theory (DFT) as implemented in the framework of either localized basis set of atomic orbitais or delocalized basis sets of plane waves. We analyze in detail the structural and electronic properties of F centers in binary oxides of light metals (MgO and Al2O3), and ternary metal oxides (SrTiO3, BaTiO3, PbTiO3, KNbO3, and PbZrO3 perovskites). When available, we compare results of ab initio periodic defect calculations with experimental data, results of the first principles cluster calculations (both embedded and molecular) as well as with semi-empirical calculations.

Original languageEnglish (US)
Pages (from-to)2956-2985
Number of pages30
JournalInternational Journal of Quantum Chemistry
Issue number14
StatePublished - Nov 15 2007


  • Ab initio periodic calculations
  • Bare substrate surfaces
  • Binary and ternary metal oxides
  • Bulk
  • Electronic properties of defective metal oxides
  • Metal/oxide interfaces
  • Neutral F centers (oxygen vacancies)
  • Point defect formation and migration

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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