Oxygen vacancy diffusion in bulk SrTiO3 from density functional theory calculations

Lipeng Zhang, Bin Liu, Houlong Zhuang, P. R.C. Kent, Valentino R. Cooper, P. Ganesh, Haixuan Xu

Research output: Contribution to journalArticlepeer-review

48 Scopus citations


Point defects and their diffusion contribute significantly to the properties of perovskite materials. However, even for the prototypical case of oxygen vacancies in SrTiO3 (STO), the predictions of oxygen vacancy activity vary widely. Here we present a comprehensive and systematic study of the diffusion barriers in bulk STO. Using density functional theory (DFT), we assess the role of different supercell sizes, density functionals, and charge states. Our results show that vacancy-induced octahedral rotations, which are limited by the boundary conditions of the supercell, can significantly affect the computed oxygen vacancy diffusion energy barrier. In addition, we find that the diffusion energy barrier of a charged oxygen vacancy is lower than that of a neutral one. This difference is magnified in small supercells. We demonstrate that with increasing supercell size, the effects of the oxygen vacancy charge state and the type of DFT exchange and correlation functional diminish, and all DFT predicted migration energy barriers asymptote to a range of 0.39-0.49 eV, which is smaller than the reported experimental values. This work provides important insights and guidance that should be considered for investigations of point defect diffusion in perovskite materials and in oxide superlattices.

Original languageEnglish (US)
Pages (from-to)309-315
Number of pages7
JournalComputational Materials Science
StatePublished - Jun 1 2016
Externally publishedYes


  • Boundary condition
  • DFT method
  • Diffusion energy barrier
  • Oxygen vacancy
  • Perovskite structure

ASJC Scopus subject areas

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics


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