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Calculations for antiferrodistortive phase of SrTiO3 perovskite: hybrid density functional study

Heifets, E. and Kotomin, E. and Trepakov, V. A. (2006) Calculations for antiferrodistortive phase of SrTiO3 perovskite: hybrid density functional study. Journal of Physics: Condensed Matter, 18 (20). pp. 4845-4851. ISSN 0953-8984. doi:10.1088/0953-8984/18/20/009.

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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.

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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.
Issue or Number:20
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:4480
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Deposited On:24 Aug 2006
Last Modified:12 Jul 2022 16:30

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