A Comparative Hybrid DFT Study of Phonons in Several SrTiO3 Phases

被引：4

作者：

Blokhin, Evgeny ^{[1
]}

Gryaznov, Denis ^{[1
,2
]}

Kotomin, Eugene ^{[1
,2
]}

Evarestov, Robert ^{[3
]}

Maier, Joachim ^{[1
]}

机构：

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

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

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

来源：

INTEGRATED FERROELECTRICS | 2011年 / 123卷

关键词：

RELATIVISTIC EFFECTIVE POTENTIALS; SPIN-ORBIT OPERATORS; ELECTRONIC-STRUCTURE; LINEAR-RESPONSE; EXACT EXCHANGE; BASIS-SET; INITIO; TRANSITION; PEROVSKITE;

D O I：

10.1080/10584587.2011.570591

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

Three SrTiO3 phases (cubic, tetragonal antiferrodistortive and tetragonal ferroelectric) are studied at the ab initio level. Lattice dynamics was calculated via the PBE0 and B3PW hybrid DFT exchange-correlation functionals within the LCAO formalism using the direct frozen-phonon method. The soft-mode-induced phase transitions and thermodynamics (heat capacity and Helmholtz free energy) are discussed. The results obtained are in good agreement with experiments, except for reproduction of the phase transition temperature. The study represents an important first step in considering defective and more complicated perovskite systems.

引用

页码：18 / 25

页数：8

共 34 条

[1]

[Anonymous], 2007, SPRINGER SERIES SOLI

[2] GREEN-FUNCTION APPROACH TO LINEAR RESPONSE IN SOLIDS [J].

BARONI, S ;

GIANNOZZI, P ;

TESTA, A .

PHYSICAL REVIEW LETTERS, 1987, 58 (18) :1861-1864

[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[4] Electronic and magnetic structure of ScMnO3 [J].

Bredow, T ;

Jug, K ;

Evarestov, RA .

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2006, 243 (02) :R10-R12

[5]

Cao LX, 2000, PHYS STATUS SOLIDI A, V181, P387, DOI 10.1002/1521-396X(200010)181:2<387::AID-PSSA387>3.0.CO

[6]

2-5

[7]

DOVESI R, 2008, CRYSTAL06 USERS MANU

[8] First-principles calculations of atomic and electronic structure of SrTiO3 (001) and (011) surfaces [J].

Eglitis, R. I. ;

Vanderbilt, David .

PHYSICAL REVIEW B, 2008, 77 (19)

[9] Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional [J].

Ernzerhof, M ;

Scuseria, GE .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (11) :5029-5036

[10] All-Electron LCAO Calculations of the LiF Crystal Phonon Spectrum: Influence of the Basis Set, the Exchange-Correlation Functional, and the Supercell Size [J].

Evarestov, R. A. ;

Losev, M. V. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 30 (16) :2645-2655

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