First-principles study of the difference in permittivity between Ba(Mg1 / 3Ta2 / 3)O3 and Ba(Mg1 / 3Nb2 / 3)O3 |
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| Authors: | Yadong Dai Guanghui Zhao Liling Guo Hanxing Liu |
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| Affiliation: | 1. School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan 430074, PR China;2. Key Lab of Functional Materials for Electronic Information (B), Ministry of Education, Wuhan 430074, PR China;1. Guangxi Key Laboratory of Optical and Electronic Materials and Devices,Key Laboratory of New Processing Technology for Nonferrous Metal & Materials", College of Material Science and Engineering, Guilin University of Technology, Guilin, 541004, China;2. College of Materials and Chemical Engineering, China Three Gorges University, Yichang, 443002, China;1. School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan 430074, PR China;2. Key Lab of Functional Materials for Electronic Information (B), Ministry of Education, Wuhan 430074, PR China;3. State Key Laboratory of Advanced Materials and Electronic Components, Guangdong Fenghua Advanced Technology Holding Co., Ltd., Zhaoqing 526020, PR China;1. College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, PR China;2. Materials Science and Engineering Department, University of Ioannina, GR-451 10 Ioannina, Greece |
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| Abstract: | This paper discusses the difference in permittivity at infrared frequencies between Ba(Mg1/3Ta2/3)O3 (BMT) and Ba(Mg1/3Nb2/3)O3 (BMN) based on a first-principles calculation. The permittivity, far-infrared and Raman spectra are successfully computed. Analysis of these results shows that the smaller amplitude of O in the low frequency mode Eu2 (BMT), which is caused by the larger polarizability of Ta5+, is the origin of the smaller permittivity of BMT. |
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