Phonon calculations in cubic and tetragonal phases of SrTiO3: A comparative LCAO and plane-wave study

被引：84

作者：

Evarestov, Robert A. ^{[1
]}

Blokhin, Evgeny ^{[2
]}

Gryaznov, Denis ^{[2
,3
]}

Kotomin, Eugene A. ^{[2
,3
]}

Maier, Joachim ^{[2
]}

机构：

[1] St Petersburg State Univ, Dept Quantum Chem, Peterhof, Russia

[2] Max Planck Inst Solid State Res, Stuttgart, Germany

[3] Univ Latvia, Inst Solid State Phys, Riga, Latvia

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 13期

关键词：

RELATIVISTIC EFFECTIVE POTENTIALS; SPIN-ORBIT OPERATORS; ELECTRONIC-STRUCTURE; LATTICE-DYNAMICS; LINEAR-RESPONSE; SOFT-MODE; PEROVSKITE; 1ST-PRINCIPLES; INSTABILITIES; TRANSITION;

D O I：

10.1103/PhysRevB.83.134108

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The atomic, electronic structure and phonon frequencies have been calculated in cubic and low-temperature tetragonal SrTiO3 phases at the ab initio level. We demonstrate that the use of the hybrid exchange-correlation PBE0 functional gives the best agreement with experimental data. The results for the standard generalized gradient approximation (PBE) and hybrid PBE0 functionals are compared for the two types of approaches: a linear combination of atomic orbitals (CRYSTAL09 computer code) and plane waves (VASP5.2 code). The relation between cubic and tetragonal phases and the relevant antiferrodistortive phase transition is discussed in terms of group theory and is illustrated with analysis of calculated soft-mode frequencies at the Gamma and R points in the Brillouin zone. Based on phonon calculations, the temperature dependence of the heat capacity is in good agreement with experiment.

引用

页数：9

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