Ferroelectricity in the Dion-Jacobson CsBiNb2O7 from first principles

被引：30

作者：

Fennie, Craig J. ^{[1
]}

Rabe, Karin M. ^{[1
]}

机构：

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

来源：

APPLIED PHYSICS LETTERS | 2006年 / 88卷 / 26期

关键词：

AUGMENTED-WAVE METHOD; PEROVSKITES; BI;

D O I：

10.1063/1.2218040

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We have studied ferroelectricity in Dion-Jacobson CsBiNb2O7 from first principles. Using group-theoretical analysis and first-principles density functional calculations of the total energy and phonons, we perform a systematic study of the energy surface around a paraelectric prototypic phase. Our results suggest that CsBiNb2O7 is a ferroelectric with a polarization of P-s=40 mu C cm(-2). We propose further experiments to clarify this point. (c) 2006 American Institute of Physics.

引用

页数：3

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