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Anti‐ferrodistortive‐Like Oxygen‐Octahedron Rotation Induced by the Oxygen Vacancy in Cubic SrTiO 3
Author(s) -
Choi Minseok,
Oba Fumiyasu,
Kumagai Yu,
Tanaka Isao
Publication year - 2013
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.201203580
Subject(s) - materials science , octahedron , oxygen , vacancy defect , condensed matter physics , rotation (mathematics) , band gap , electronic structure , phase (matter) , phase transition , crystallography , chemical physics , crystal structure , optoelectronics , physics , chemistry , geometry , mathematics , quantum mechanics
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.