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Anti-ferrodistortive-Like Oxygen-Octahedron Rotation Induced by the Oxygen Vacancy in Cubic SrTiO3

  1. Minseok Choi1,*,
  2. Fumiyasu Oba1,*,
  3. Yu Kumagai1,
  4. Isao Tanaka1,2

Article first published online: 22 OCT 2012

DOI: 10.1002/adma.201203580

Issue

Advanced Materials

Advanced Materials

Volume 25, Issue 1, pages 86–90, January 4, 2013

Additional Information

How to Cite

Choi, M., Oba, F., Kumagai, Y. and Tanaka, I. (2013), Anti-ferrodistortive-Like Oxygen-Octahedron Rotation Induced by the Oxygen Vacancy in Cubic SrTiO3. Adv. Mater., 25: 86–90. doi: 10.1002/adma.201203580

Author Information

  1. 1

    Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan

  2. 2

    Nanostructures Research Laboratory, Japan Fine Ceramics Center, Atsuta, Nagoya 456-8587, Japan

*Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan.

Publication History

  1. Issue published online: 2 JAN 2013
  2. Article first published online: 22 OCT 2012
  3. Manuscript Received: 28 AUG 2012

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Keywords:

  • SrTiO3;
  • oxygen vacancies;
  • oxygen-octahedron rotation;
  • first-principles calculations;
  • hybrid functionals
Thumbnail image of graphical 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.

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