Get access
Advanced Materials

Anti-ferrodistortive-Like Oxygen-Octahedron Rotation Induced by the Oxygen Vacancy in Cubic SrTiO3

Authors

  • Minseok Choi,

    Corresponding author
    1. Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan
    • Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan.
    Search for more papers by this author
  • Fumiyasu Oba,

    Corresponding author
    1. Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan
    • Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan.
    Search for more papers by this author
  • Yu Kumagai,

    1. Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan
    Search for more papers by this author
  • Isao Tanaka

    1. Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan
    2. Nanostructures Research Laboratory, Japan Fine Ceramics Center, Atsuta, Nagoya 456-8587, Japan
    Search for more papers by this author

Abstract

New insights into the atomistic and electronic structure of the oxygen vacancy in SrTiO3 are presented through first-principles calculations. The oxygen vacancy induces a local anti-ferrodistortive-like oxygen-octahedron rotation, even in the cubic phase. This feature leads to localized electronic states in the bandgap, giving an excellent explanation to the thermal ionization and optical transition observed experimentally.

original image
Get access to the full text of this article

Ancillary