title: First-principles study of spontaneous polarization in SrBi₂Ta₂O₉.
abstract: 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 SrBi(2)Ta(2)O(9) along the polarized a axis is 23.8 µC cm( - 2), with an electronic contribution of 8.4 µC 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.
authors.affiliation: Institute for Advanced Ceramics, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, People's Republic of China. hua_ke@hit.edu.cn
authors.forename: Hua
authors.initials: H
authors.lastname: Ke
authors.forename: Wen
authors.initials: W
authors.lastname: Wang
authors.forename: Zhenxing
authors.initials: Z
authors.lastname: Zheng
authors.forename: Chunliu
authors.initials: C
authors.lastname: Tang
authors.forename: Dechang
authors.initials: D
authors.lastname: Jia
authors.forename: Zhe
authors.initials: Z
authors.lastname: Lu
authors.forename: Yu
authors.initials: Y
authors.lastname: Zhou