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Minseok Choi, Fumiyasu Oba, Yu Kumagai and Isao Tanaka Anti-ferrodistortive-Like Oxygen-Octahedron Rotation Induced by the Oxygen Vacancy in Cubic SrTiO3 Advanced Materials 25

Article first published online: 22 OCT 2012 | DOI: 10.1002/adma.201203580

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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.

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