Published May 24, 2006
| Published
Journal Article
Open
Calculations for antiferrodistortive phase of SrTiO3 perovskite: hybrid density functional study
- Creators
- Heifets, E.
- Kotomin, E.
- Trepakov, V. A.
Abstract
The electronic and atomic structure of SrTiO3 crystals below the antiferrodistortive phase transition observed at 105 K is calculated using the hybrid B3PW functional as implemented in the ab initio CRYSTAL-2003 computer code. Such a combination of non-local exchange and correlation permits the calculation for the first time of the TiO6 octahedron rotational angle and the ratio c/a of tetragonal lattice constants in excellent agreement with experimental data. The level splitting of the bottom of the conduction band is found to be very small, <1 meV. The predicted phase-transition induced change of the optical gap from indirect to direct is confirmed by experimental photoconductivity data.
Additional Information
© 2006 Institute of Physics and IOP Publishing Limited. Received 13 October 2005, in final form 10 April 2006; Published 2 May 2006; Print publication: Issue 20 (24 May 2006) This work was supported by project AV0Z 10100522 of the AS CR and RFBR 03-02-17589 (VT). The authors are indebted to R Evarestov, F Illas, T Gouder, G Lander and R Konings for numerous discussions.Attached Files
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Additional details
- Eprint ID
- 4480
- Resolver ID
- CaltechAUTHORS:HEIjpcm06
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2006-08-24Created from EPrint's datestamp field
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2022-07-12Created from EPrint's last_modified field