期刊
ADVANCED MATERIALS
卷 25, 期 1, 页码 86-90出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adma.201203580
关键词
SrTiO3; oxygen vacancies; oxygen-octahedron rotation; first-principles calculations; hybrid functionals
类别
资金
- JSPS
- MEXT Elements Strategy Initiative to Form Core Research Center
- Grants-in-Aid for Scientific Research [23686089] Funding Source: KAKEN
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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