First-principles characterization of the four phases of barium titanate

被引：51

作者：

Ghosez, P ^{[1
]}

Gonze, X ^{[1
]}

Michenaud, JP ^{[1
]}

机构：

[1] Univ Catholique Louvain, Unite Physicochim & Phys Mat, B-1348 Louvain, Belgium

来源：

FERROELECTRICS | 1999年 / 220卷 / 1-2期

关键词：

barium titanate; atomic positions; electronic structure; first-principles;

D O I：

10.1080/00150199908007992

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using a first-principles approach, the four phases of perovskite barium titanate are studied. We determine the lattice parameter, the bulk modulus and the cohesive energy of the cubic phase; the relaxed atomic positions in the three ferroelectric structures; and the evolution of the electronic properties from one phase to the other. The role of electronic exchange-correlation energy in the stabilization of the different phases is also investigated.

引用

页码：1 / 15

页数：15

共 48 条

[1] THE CRYSTAL STRUCTURE OF HEXAGONAL BARIUM TITANATE [J].

BURBANK, RD ;

EVANS, HT .

ACTA CRYSTALLOGRAPHICA, 1948, 1 (1-6) :330-&

[2]

CARDONA M, 1965, PHYS REV A, V140, P651

[3] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[4] LATTICE-DYNAMICS AND ORIGIN OF FERROELECTRICITY IN BATIO3 - LINEARIZED-AUGMENTED-PLANE-WAVE TOTAL-ENERGY CALCULATIONS [J].

COHEN, RE ;

KRAKAUER, H .

PHYSICAL REVIEW B, 1990, 42 (10) :6416-6423

[5] ELECTRONIC-STRUCTURE STUDIES OF THE DIFFERENCES IN FERROELECTRIC BEHAVIOR OF BATIO3 AND PBTIO3 [J].

COHEN, RE ;

KRAKAUER, H .

FERROELECTRICS, 1992, 136 (1-4) :65-83

[6] ORIGIN OF FERROELECTRICITY IN PEROVSKITE OXIDES [J].

COHEN, RE .

NATURE, 1992, 358 (6382) :136-138

[7]

FRAZER BC, 1962, J PHYS SOC JAPAN SB, V2, P376

[8] Lattice dynamics and ferroelectric instability of barium titanate [J].

Ghosez, P ;

Gonze, X ;

Michenaud, JP .

FERROELECTRICS, 1997, 194 (1-4) :39-54

[9] BORN EFFECTIVE CHARGES OF BARIUM-TITANATE - BAND-BY-BAND DECOMPOSITION AND SENSITIVITY TO STRUCTURAL FEATURES [J].

GHOSEZ, P ;

GONZE, X ;

LAMBIN, P ;

MICHENAUD, JP .

PHYSICAL REVIEW B, 1995, 51 (10) :6765-6768

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

Ghosez, P ;

Gonze, X ;

Michenaud, JP .

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

← 1 2 3 4 5 →