Eur. Phys. J. B 72, 53-57 (2009)
https://doi.org/10.1140/epjb/e2009-00339-4

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

¹ Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569, Stuttgart, Germany
² Institute of Solid State Physics, University of Latvia, Riga, 1063, Latvia
³ Department of Quantum Chemistry, St.Petersburg State University, 26 Universitetskiy Prospekt, Stary Peterhof, 198504, Russia

Corresponding author: ^a v.alexandrov@fkf.mpg.de

Received: 20 March 2009
Revised: 23 July 2009
Published online: 10 October 2009

Abstract

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.