Bonding mechanism and relaxation energy of SrBi2B2O9 (B = Ta, Nb): First-principles study

被引：7

作者：

Shu, H. B. ^{[1
,2
]}

Sun, L. Z. ^{[1
]}

Zhong, X. L. ^{[1
,2
]}

Wang, J. B. ^{[1
,2
]}

Zhou, Y. C. ^{[1
,2
]}

机构：

[1] Xiangtan Univ, Inst Quantum Engn & Micro Nanoenergy Technol, Xiangtan 411105, Hunan, Peoples R China

[2] Xiangtan Univ, Key Lab Low Dimens Mat & Applicat Technol, Minist Educ, Xiangtan 411105, Hunan, Peoples R China

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2009年 / 70卷 / 3-4期

基金：

中国国家自然科学基金;

关键词：

Inorganic compounds; Ab initio calculations; Electronic structure; Ferroelectricity; FERROELECTRIC THIN-FILMS; STRUCTURAL PHASE-TRANSITIONS; PULSED-LASER DEPOSITION; ELECTRONIC-STRUCTURE; SRBI2NB2O9; SRBI2TA2O9; GROWTH; LAYER; POLARIZATION; BANDGAP;

D O I：

10.1016/j.jpcs.2009.02.012

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Using first-principles calculations, we have studied the electronic structures, the relaxation energy and the bonding mechanism of SrBi2B2O9 (B = Ta, Nb). Unlike the case of prototype perovskites, the covalent bonding between cations and oxygen of SrBi2B2O9 (B = Ta, Nb) does not directly stabilize their ferroelectric phase through reducing their total energy. Whereas, the ferroelectric stability of SBN and SBT is determined by a large relaxation energy derived from a larger distortion along with their phase transition. The origin of the spontaneous polarization of the materials is also briefly discussed in our present work. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：707 / 712

页数：6

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