Anti-ferrodistortive-like oxygen-octahedron rotation induced by the oxygen vacancy in cubic SrTiO3.
basic_science · Level V
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- Record sourced from PubMed, PMID 23086902.
- Also identified by DOI 10.1002/adma.201203580.
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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.