Crystal structure and cation off-centering in Bi(Mg <inf>1/2</inf>Ti <inf>1/2</inf>)O <inf>3</inf>
We investigate the structure of Bi(Mg 1/2 Ti 1/2 )O 3 using first-principles calculations. Electric field gradients are reported. The qualitative tilts of the perovskite octahedra are in accord with previously reported x-ray results, but we find significant differences in atomic positions. These...
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| Main Authors: | , , |
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| 格式: | Article |
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2018
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| 在線閱讀: | https://repository.li.mahidol.ac.th/handle/123456789/14374 |
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| 機構: | Mahidol University |