SrTiO3 and BaTiO3 revisited using the projector augmented wave method:: Performance of hybrid and semilocal functionals

被引：218

作者：

Wahl, Roman ^{[1
]}

Vogtenhuber, Doris ^{[1
]}

Kresse, Georg ^{[1
]}

机构：

[1] Univ Vienna, Fac Phys, Ctr Computat Mat Sci, A-1090 Vienna, Austria

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.78.104116

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural, electronic, and phonon properties of the cubic and tetragonal phase of SrTiO3 and BaTiO3 are studied from ab initio. The calculations are performed in the projector augmented wave density-functional theory framework using the local density approximation, gradient corrected functionals, and hybrid functional as implemented in the Vienna ab initio simulation package. Due to the large variation of theoretical predictions for the frequency of the Gamma(15) (TO1) zone-center phonon mode (94i-64 cm(-1)) special attention is accorded to this particular mode and its volume dependence.

引用

页数：11

共 60 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].

Adamo, C ;

Barone, V .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) :6158-6170

[2] CHANGE OF LATTICE PARAMETERS OF SRTIO3 NEAR PHASE TRANSITION AT 108 DEGREES K [J].

ALEFELD, B .

ZEITSCHRIFT FUR PHYSIK, 1969, 222 (02) :155-&

[3] Functional designed to include surface effects in self-consistent density functional theory [J].

Armiento, R ;

Mattsson, AE .

PHYSICAL REVIEW B, 2005, 72 (08)

[4] Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides [J].

Bilc, D. I. ;

Orlando, R. ;

Shaltaf, R. ;

Rignanese, G. -M. ;

Iniguez, Jorge ;

Ghosez, Ph. .

PHYSICAL REVIEW B, 2008, 77 (16)

[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] LATTICE DYNAMICS + PHASE TRANSITIONS OF STRONTIUM TITANATE [J].

COWLEY, RA .

PHYSICAL REVIEW, 1964, 134 (4A) :A981-+

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

Ernzerhof, M ;

Scuseria, GE .

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

[9] Coulomb interaction and ferroelectric instability of BaTiO3 [J].

Ghosez, P ;

Gonze, X ;

Michenaud, JP .

EUROPHYSICS LETTERS, 1996, 33 (09) :713-718

[10]

Ghosez P, 2000, AIP CONF PROC, V535, P102, DOI 10.1063/1.1324445

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