Ferroelectric properties of RbNbO3 and RbTaO3

被引：35

作者：

Lebedev, A. I. ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Moscow 119991, Russia

来源：

PHYSICS OF THE SOLID STATE | 2015年 / 57卷 / 02期

基金：

俄罗斯基础研究基金会;

关键词：

CRYSTALS; 1ST-PRINCIPLES; OXIDE;

D O I：

10.1134/S1063783415020237

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Phonon spectra of cubic rubidium niobate and rubidium tantalate with the perovskite structure are calculated from first principles within the density functional theory. Based on the analysis of unstable modes in phonon spectra, symmetries of possible distorted phases are determined, their energies are calculated, and it is shown that R3m is the ground-state structure of RbNbO3. In RbTaO3, the ferroelectric instability is suppressed by zero-point lattice vibrations. For ferroelectric phases of RbNbO3, spontaneous polarization, piezoelectric, nonlinear optical, electro-optical, and other properties as well as the energy band gap in the LDA and GW approximations are calculated. The properties of rhombohedral RbNbO3 are compared with those of rhombohedral KNbO3, LiNbO3, and BaTiO3.

引用

页码：331 / 336

页数：6

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