The European Physical Journal B

, Volume 72, Issue 1, pp 53–57

First-principles study of bulk and surface oxygen vacancies in SrTiO3 crystal


    • Max-Planck-Institut für Festkörperforschung
  • E. A. Kotomin
    • Max-Planck-Institut für Festkörperforschung
    • Institute of Solid State Physics, University of Latvia
  • J. Maier
    • Max-Planck-Institut für Festkörperforschung
  • R. A. Evarestov
    • Department of Quantum ChemistrySt.Petersburg State University
Open AccessSolid State and Materials

DOI: 10.1140/epjb/e2009-00339-4

Cite this article as:
Alexandrov, V., Kotomin, E., Maier, J. et al. Eur. Phys. J. B (2009) 72: 53. doi:10.1140/epjb/e2009-00339-4


The structural and electronic properties of the neutral and positively charged oxygen vacancies (F and F+ centres) in the bulk and on the (001) surfaces of SrTiO3 crystal are examined within the hybrid Hartree-Fock and density functional theory (HF-DFT) method based upon the linear combination of atomic orbital (LCAO) approach. A comparison of the formation energy for surface and bulk defects indicates a perceptible propensity for the segregation of neutral and charged vacancies to both SrO and TiO2 surface terminations with a preference in the latter case which is important for interpretation of space charge effects at ceramic interfaces. It is found that the vacancies reveal more shallow energy levels in the band gap on surfaces rather than in the bulk, in particular, on the TiO2 surface. The charged F+ centre has significantly deeper energy levels both in bulk and on the surfaces, as compared with the neutral F centre.


61.72.jd Vacancies71.15.Ap Basis sets and related methodology61.72.jn Color centers
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