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Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations


Reference:

Walsh, A., Catlow, C. R. A., Smith, A. G. H., Sokol, A. A. and Woodley, S. M., 2011. Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations. Physical Review B, 83 (22), 220301.

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    Official URL:

    http://dx.doi.org/10.1103/PhysRevB.83.220301

    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.

    Details

    Item Type Articles
    CreatorsWalsh, A., Catlow, C. R. A., Smith, A. G. H., Sokol, A. A. and Woodley, S. M.
    DOI10.1103/PhysRevB.83.220301
    DepartmentsFaculty of Science > Chemistry
    Research CentresCentre for Sustainable Chemical Technologies
    Publisher StatementWalsh_PhyRevB_2011_83_220301.pdf: Walsh, A., Catlow, C. R. A., Smith, A. G. H., Sokol, A. A. and Woodley, S. M., 2011. Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations. Physical Review B, 83 (22), 220301. Copyright (2011) by the American Physical Society
    RefereedYes
    StatusPublished
    ID Code24346

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