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 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. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.