Order-disorder transition in the prototypical antiferroelectric PbZrO3

被引:42
|
作者
Xu, Bin [1 ,2 ,3 ]
Heilman, Olle [4 ]
Bellaiche, L. [2 ,3 ]
机构
[1] Soochow Univ, Sch Phys Sci & Technol, Suzhou 215006, Peoples R China
[2] Univ Arkansas, Phys Dept, Fayetteville, AR 72701 USA
[3] Univ Arkansas, Inst Nanosci & Engn, Fayetteville, AR 72701 USA
[4] Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden
关键词
PHASE-TRANSITIONS; DIELECTRIC-PROPERTIES; FERROELECTRIC PHASE; DIFFUSE-SCATTERING; INTERMEDIATE PHASE; CRYSTAL-STRUCTURE; PEROVSKITES; DEPENDENCE; PRESSURE; BATIO3;
D O I
10.1103/PhysRevB.100.020102
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The prototypical antiferroelectric PbZrO3 has several unsettled questions, such as the nature of the antiferroelectric transition, a possible intermediate phase, and the microscopic origin of the Pbam ground state. Using first-principles calculations, we show that no phonon becomes truly soft at the cubic-to-Pbam transition temperature, and the order-disorder character of this transition is clearly demonstrated based on molecular dynamics simulations and potential energy surfaces. The out-of-phase octahedral tilting is an important degree of freedom, which can collaborate with other phonon distortions and form a complex energy landscape with multiple minima Candidates of the possible intermediate phase are suggested based on the calculated kinetic barriers between energy minima, and the development of a first-principles-based effective Hamiltonian. The use of this latter scheme further reveals that specific bilinear interactions between local dipoles and octahedral tiltings play a major role in the formation of the Pbam ground state, which contrasts with most of the previous explanations.
引用
收藏
页数:6
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