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

共 20 条

[1] STRUCTURALLY BASED PREDICTION OF FERROELECTRICITY IN INORGANIC MATERIALS WITH POINT GROUP 6MM [J].

ABRAHAMS, SC .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1988, 44 :585-595

[2] Ferroelectricity and structure in the YMnO3 family [J].

Abrahams, SC .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2001, 57 (04) :485-490

[3]

[Anonymous], UNPUB

[4]

[Anonymous], ISOTROPY

[5] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[6]

Fennie CJ, 2005, PHYS REV B, V71, DOI [10.1103/PhysRevB.71.100102, 10.1103/PhysRevB.100102]

[7]

FENNIE CJ, UNPUB

[8] Systematic search of materials with high-temperature structural phase transitions: Application to space group P2(1)2(1)2(1) [J].

Igartua, JM ;

Aroyo, MI ;

PerezMato, JM .

PHYSICAL REVIEW B, 1996, 54 (18) :12744-12752

[9] THEORY OF POLARIZATION OF CRYSTALLINE SOLIDS [J].

KINGSMITH, RD ;

VANDERBILT, D .

PHYSICAL REVIEW B, 1993, 47 (03) :1651-1654

[10] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

← 1 2 →