Atomistic simulations of the incipient ferroelectric KTaO3 -: art. no. 054103

被引：59

作者：

Akbarzadeh, AR ^{[1
]}

Bellaiche, L

Leung, K

Iñiguez, J

Vanderbilt, D

机构：

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

[2] Sandia Natl Labs, Albuquerque, NM 87185 USA

[3] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA

[4] Natl Inst Stand & Technol, NIST Ctr Neutron Res, Gaithersburg, MD 20899 USA

[5] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA

来源：

PHYSICAL REVIEW B | 2004年 / 70卷 / 05期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1103/PhysRevB.70.054103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A parameterized effective Hamiltonian approach is used to investigate KTaO3. We find that the experimentally observed anomalous dielectric response of this incipient ferroelectric is well reproduced by this approach, once quantum effects are accounted for. Quantum fluctuations suppress the paraelectric-to-ferroelectric phase transition; it is unnecessary to introduce defects to explain the dielectric behavior. The resulting quantum-induced local structure exhibits off-center atomic displacements that display longitudinal, needle-like correlations extending a few lattice constants.

引用

页码：054103 / 1

页数：5

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