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Publication Detail
Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Walsh A, Catlow CRA, Smith AGH, Sokol AA, Woodley SM
  • Publisher:
    AMER PHYSICAL SOC
  • Publication date:
    03/06/2011
  • Journal:
    PHYS REV B
  • Volume:
    83
  • Issue:
    22
  • Article number:
    220301
  • Print ISSN:
    1098-0121
  • Language:
    EN
  • Keywords:
    SINGLE-CRYSTAL SRTIO3, CHEMICAL DIFFUSION, PEROVSKITE FERROELECTRICS, COMPUTER-SIMULATION, LOW-TEMPERATURE, ION MIGRATION, DOPED SRTIO3, TITANATE, TRANSPORT, SURFACES
  • Addresses:
    Walsh, A
    Univ Bath
    Ctr Sustainable Chem Technol
    Bath
    BA2 7AY
    Avon
    England

    Univ Bath
    Dept Chem
    Bath
    BA2 7AY
    Avon
    England
Abstract
We present the pathways for strontium ion migration in SrTiO3, which are based on an exploration of the potential energy landscape through a combination of classical and quantum mechanical techniques. Sr ion migration is enhanced by interaction with an anion vacancy: In the bulk material, Sr cations migrate linearly between adjacent lattice sites, through the center of a square formed by four oxygen ions; however, the activation barrier is substantially reduced, and the path curved, in the presence of an oxygen vacancy. The contribution of partial Schottky disorder in the SrO sublattice to ion migration explains the wide spread of experimental results to date, with direct implications for diffusion processes at highly doped surfaces and interfaces of SrTiO3 as well as other perovskite materials.
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