Finite-temperature properties of Pb(Zr1-xTix)O3 alloys from first principles

被引：576

作者：

Bellaiche, L ^{[1
]}

García, A

Vanderbilt, D

机构：

[1] Univ Arkansas, Dept Phys, Fayetteville, AR 72701 USA

[2] Univ Basque Country, Dept Fis Aplicada 2, E-48080 Bilbao, Spain

[3] Rutgers State Univ, Dept Phys & Astron, Ctr Mat Theory, Piscataway, NJ 08855 USA

来源：

PHYSICAL REVIEW LETTERS | 2000年 / 84卷 / 23期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1103/PhysRevLett.84.5427

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A first-principles-derived approach is developed to study finite-temperature properties of Pb(Zr1-xTix)O-3 (PZT) solid solutions near the morphotropic phase boundary (MPB). Structural and piezoelectric predictions are in excellent agreement with experimental data and direct first-principles results. A low-temperature monoclinic phase is confirmed to exist, and is demonstrated to act as a bridge between the well-known tetragonal and rhombohedral phases delimiting the MPB. A successful explanation for the large piezoelectricity found in PZT ceramics is also provided.

引用

页码：5427 / 5430

页数：4

共 25 条

[1] Akbas MA, 1998, J AM CERAM SOC, V81, P670, DOI 10.1111/j.1151-2916.1998.tb02388.x
[2] Bellaiche L, 2000, PHYS REV B, V61, P7877, DOI 10.1103/PhysRevB.61.7877
[3] Heterovalent and A-atom effects in A (B′B")O3 perovskite alloys
Bellaiche, L
Padilla, J
Vanderbilt, D
[J]. PHYSICAL REVIEW B, 1999, 59 (03) : 1834 - 1839
[4] Intrinsic piezoelectric response in perovskite alloys: PMN-PT versus PZT
Bellaiche, L
Vanderbilt, D
[J]. PHYSICAL REVIEW LETTERS, 1999, 83 (07) : 1347 - 1350
[5] PIEZOELECTRIC PROPERTIES OF POLYCRYSTALLINE LEAD TITANATE ZIRCONATE COMPOSITIONS
BERLINCOURT, DA
CMOLIK, C
JAFFE, H
[J]. PROCEEDINGS OF THE INSTITUTE OF RADIO ENGINEERS, 1960, 48 (02): : 220 - 229
[6] RELAXOR FERROELECTRICS: AN OVERVIEW
Cross, L. Eric
[J]. FERROELECTRICS, 1994, 151 (01) : 305 - 320
[7] Crystal orientation dependence of piezoelectric properties in lead zirconate titanate: Theoretical expectation for thin films
Du, XH
Belegundu, U
Uchino, K
[J]. JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS, 1997, 36 (9A): : 5580 - 5587
[8] Crystal orientation dependence of piezoelectric properties of lead zirconate titanate near the morphotropic phase boundary
Du, XH
Zheng, JH
Belegundu, U
Uchino, K
[J]. APPLIED PHYSICS LETTERS, 1998, 72 (19) : 2421 - 2423
[9] Electromechanical behavior of BaTiO3 from first principles
Garcia, A
Vanderbilt, D
[J]. APPLIED PHYSICS LETTERS, 1998, 72 (23) : 2981 - 2983
[10] Garcia A, 1998, AIP CONF PROC, P53, DOI 10.1063/1.56280

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