title: Anti-ferrodistortive-like oxygen-octahedron rotation induced by the oxygen vacancy in cubic SrTiO3.
abstract: New insights into the atomistic and electronic structure of the oxygen vacancy in SrTiO(3) 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.
authors.affiliation: Department of Materials Science and Engineering, Kyoto University, Sakyo, Japan. choitheory@gmail.com
authors.forename: Minseok
authors.initials: M
authors.lastname: Choi
authors.forename: Fumiyasu
authors.initials: F
authors.lastname: Oba
authors.forename: Yu
authors.initials: Y
authors.lastname: Kumagai
authors.forename: Isao
authors.initials: I
authors.lastname: Tanaka