First-principles study of spontaneous polarization in SrBi2Ta2O9

被引：5

作者：

Ke, Hua ^{[1
]}

Wang, Wen ^{[1
]}

Zheng, Zhenxing ^{[1
]}

Tang, Chunliu ^{[1
]}

Jia, Dechang ^{[1
]}

Lu, Zhe ^{[2
]}

Zhou, Yu ^{[1
]}

机构：

[1] Harbin Inst Technol, Sch Mat Sci & Engn, Inst Adv Ceram, Harbin 150001, Peoples R China

[2] Harbin Inst Technol, Dept Phys, Harbin 150001, Peoples R China

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2011年 / 23卷 / 01期

关键词：

THIN-FILMS; FERROELECTRIC PROPERTIES; TANTALATE; PHASE;

D O I：

10.1088/0953-8984/23/1/015901

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We investigate the spontaneous polarization in SrBi2Ta2O9 by analyzing the maximally localized Wannier functions using a first-principles method. The calculated spontaneous polarization in ferroelectric SrBi2Ta2O9 along the polarized a axis is 23.8 mu C cm(-2), with an electronic contribution of 8.4 mu C cm(-2). The electronic contribution of each atom to the spontaneous polarization in the unit cell is quantitatively evaluated. The Bi component plays the most important role in the complex chemical bonding and the total polarization. The chemical bonding in the Ta-O octahedra and bismuth oxide slabs of ferroelectric SrBi2Ta2O9 is also addressed.

引用

页数：5

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