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 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.
HEIFETS E.;
KOTOMIN Eugene;
TREPAKOV A.V.;
2006-06-09
ELSEVIER SCI LTD
JRC33563
https://publications.jrc.ec.europa.eu/repository/handle/JRC33563,
10.1088/0953-8984/18/20/009,
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