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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Bibliographic Details
Main Authors: Malliga Suewattana, David J. Singh, Sukit Limpijumnong
Other Authors: Mahidol University
Format: Article
Published: 2018
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Online Access:https://repository.li.mahidol.ac.th/handle/123456789/14374
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Institution: Mahidol University