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Keywords:

  • SrTiO3;
  • oxygen vacancies;
  • oxygen-octahedron rotation;
  • first-principles calculations;
  • hybrid functionals
Thumbnail image of graphical 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.