Pressure dependence of instabilities in perovskite PbZrO3

被引：22

作者：

Cockayne, E ^{[1
]}

Rabe, KM

机构：

[1] NIST, Mat Sci & Engn Lab, Div Ceram, Gaithersburg, MD 20899 USA

[2] Yale Univ, Dept Appl Phys, New Haven, CT 06520 USA

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2000年 / 61卷 / 02期

关键词：

lead zirconate; phonons;

D O I：

10.1016/S0022-3697(99)00298-X

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We have computed the frequencies of selected normal modes in perovskite PbZrO3 (PZ) as a function of lattice parameter using local density-functional theory variational linear response. The harmonic instabilities of the perovskite structure which freeze in to give the orthorhombic antiferroelectric (AFE) phase in PZ and the low-temperature rhombohedral ferroelectric (FE) phase in PbZr1-xTixO3 (PZT) all become more unstable under pressure. The most unstable AFE Sigma(3) mode destabilizes more rapidly under pressure than the unstable zone center polar mode. This provides an explanation for the observed FE-AFE transition in (modified) Zr-rich PZT under applied pressure. (C) 1999 Elsevier Science Ltd. All rights reserved.

引用

页码：305 / 308

页数：4

共 30 条

[1] GREEN-FUNCTION APPROACH TO LINEAR RESPONSE IN SOLIDS
BARONI, S
GIANNOZZI, P
TESTA, A
[J]. PHYSICAL REVIEW LETTERS, 1987, 58 (18) : 1861 - 1864
[2] STABILITY OF PHASES IN MODIFIED LEAD ZIRCONATE WITH VARIATION IN PRESSURE ELECTRIC FIELD TEMPERATURE + COMPOSITION
BERLINCOURT, D
JAFFE, B
KRUEGER, HHA
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1964, 25 (07) : 659 - +
[3] First-principles calculation of the equation-of-state, stability, and polar optic modes of CaSiO3 perovskite
Chizmeshya, AVG
Wolf, GH
McMillan, PF
[J]. GEOPHYSICAL RESEARCH LETTERS, 1996, 23 (20) : 2725 - 2728
[4] ORIGIN OF FERROELECTRICITY IN PEROVSKITE OXIDES
COHEN, RE
[J]. NATURE, 1992, 358 (6382) : 136 - 138
[5] A re-investigation of the crystal structure of the perovskite PbZrO3 by X-ray and neutron diffraction
Corker, DL
Glazer, AM
Dec, J
Roleder, K
Whatmore, RW
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 1997, 53 : 135 - 142
[6] A STUDY OF STRUCTURAL PHASE-TRANSITIONS IN ANTIFERROELECTRIC PBZRO3 BY NEUTRON-DIFFRACTION
FUJISHITA, H
HOSHINO, S
[J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1984, 53 (01) : 226 - 234
[7] Lattice dynamics and ferroelectric instability of barium titanate
Ghosez, P
Gonze, X
Michenaud, JP
[J]. FERROELECTRICS, 1997, 194 (1-4) : 39 - 54
[8] Lattice dynamics of BaTiO3, PbTiO3, and PbZrO3:: A comparative first-principles study
Ghosez, P
Cockayne, E
Waghmare, UV
Rabe, KM
[J]. PHYSICAL REVIEW B, 1999, 60 (02) : 836 - 843
[9] Ab initio phonon dispersion curves and interatomic force constants of barium titanate
Ghosez, P
Gonze, X
Michenaud, JP
[J]. FERROELECTRICS, 1998, 206 (1-4) : 205 - 217
[10] STRUCTURE AND DISORDER IN SINGLE-CRYSTAL LEAD ZIRCONATE, PBZRO3
GLAZER, AM
ROLEDER, K
DEC, J
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1993, 49 : 846 - 852

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