Title: Calculations for Antiferrodistortive Phase of SrTiO3 Perovskite - Hybrid Density Functional Study
Authors: HEIFETS E.KOTOMIN EugeneTREPAKOV A.v.
Citation: JOURNAL OF PHYSICS-CONDENSED MATTER vol. 18 p. 4845-4851
Publisher: ELSEVIER SCI LTD
Publication Year: 2006
JRC N°: JRC33563
URI: http://publications.jrc.ec.europa.eu/repository/handle/JRC33563
Type: Articles in Journals
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.
JRC Institute:Institute for Transuranium Elements

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