Universal collaborative couplings between oxygen-octahedral rotations and antiferroelectric distortions in perovskites

被引：90

作者：

Bellaiche, L. ^{[1
,2
]}

Iniguez, Jorge ^{[3
]}

机构：

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

[2] Univ Arkansas, Inst Nanosci & Engn, Fayetteville, AR 72701 USA

[3] Inst Ciencia Mat Barcelona ICMAB CSIC, Bellaterra 08193, Spain

来源：

PHYSICAL REVIEW B | 2013年 / 88卷 / 01期

关键词：

PHASE-TRANSITIONS; 1ST-PRINCIPLES THEORY; FERROELECTRICITY;

D O I：

10.1103/PhysRevB.88.014104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We identify two elemental interatomic couplings that control the collaborative (as opposed to competing) interaction between the O-6 octahedral rotations (usually called antiferrodistortive or AFD modes) and the antiferroelectric (AFE) displacement patterns of the A-site cations in oxides with the ABO(3) perovskite structure. Straightforward analytical derivations allow us to reproduce and explain the origin of various long-range AFE orders that have been previously found in different phases of several perovskite compounds, all possessing simple or even complex long-range AFD patterns. Our analysis also leads to the prediction of original peculiar combinations of AFD and AFE orders that are awaiting to be observed.

引用

页数：9

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