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Published on: February 9, 2017
First-principles study of spontaneous polarization in SrBi₂Ta₂O₉
Hua Ke1, Wen Wang, Zhenxing Zheng
1Institute 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
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.
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