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

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 calc...

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Published inJournal of physics. Condensed matter Vol. 18; no. 20; pp. 4845 - 4851
Main Authors Heifets, E, Kotomin, E, Trepakov, V A
Format Journal Article
LanguageEnglish
Published IOP Publishing 24.05.2006
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Summary: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.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
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content type line 23
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/18/20/009