CaltechAUTHORS
  A Caltech Library Service

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. https://resolver.caltech.edu/CaltechAUTHORS:HEIjpcm06

[img]
Preview
PDF
See Usage Policy.

307kB

Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:HEIjpcm06

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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1088/0953-8984/18/20/009DOIUNSPECIFIED
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
Record Number:CaltechAUTHORS:HEIjpcm06
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:HEIjpcm06
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:4480
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:24 Aug 2006
Last Modified:02 Oct 2019 23:13

Repository Staff Only: item control page