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|Title:||Calculations for Antiferrodistortive Phase of SrTiO3 Perovskite - Hybrid Density Functional Study|
|Authors:||HEIFETS E.; KOTOMIN Eugene; TREPAKOV A.v.|
|Citation:||JOURNAL OF PHYSICS-CONDENSED MATTER vol. 18 p. 4845-4851|
|Publisher:||ELSEVIER SCI LTD|
|Type:||Articles in periodicals and books|
|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 Directorate:||Nuclear Safety and Security|
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