The effect of oxygen vacancies on the atomic and electronic structure of cubic ABO3 perovskite bulk and the (001) surface: Ab initio calculations

Y. F. Zhukovskii, E. A. Kotomin, S. Piskunov, Y. A. Mastrikov, D. E. Ellis

Research output: Contribution to journalConference articlepeer-review

9 Scopus citations

Abstract

We employed the hybrid DFT-LCAO and GGA-PW approaches as implemented in the CRYSTAL and VASP codes, respectively, for large supercell calculations of neutral O vacancies with trapped electrons (known as 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 for three perovskites under study. We demonstrate how the difference in chemical composition of host materials leads to quite different defect properties.

Original languageEnglish (US)
Pages (from-to)191-198
Number of pages8
JournalFerroelectrics
Volume379
Issue number1 PART 2
DOIs
StatePublished - 2009
Event9th Russian-CIS-Baltic-Japanese Symposium on Ferroelectricity, RCBJSF-9 - Vilnius, Lithuania
Duration: Jun 15 2008Jun 19 2008

Keywords

  • ABO perovskites
  • DFT calculations
  • F-center
  • Low index surfaces

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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