Publication: Calculated XANES spectra of cation off-centering in Bi(Mg<inf>0.5</inf>Ti<inf>0.5</inf>)O<inf>3</inf>
Issued Date
2016-01-02
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ISSN
15635112
00150193
00150193
Other identifier(s)
2-s2.0-84957024919
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Mahidol University
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SCOPUS
Bibliographic Citation
Ferroelectrics. Vol.490, No.1 (2016), 159-166
Suggested Citation
Nuchalee Schwertfager, Narasak Pandech, Malliga Suewattana, Jiraroj T-Thienprasert, Sukit Limpijumnong Calculated XANES spectra of cation off-centering in Bi(Mg<inf>0.5</inf>Ti<inf>0.5</inf>)O<inf>3</inf>. Ferroelectrics. Vol.490, No.1 (2016), 159-166. doi:10.1080/00150193.2015.1072688 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/40928
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Title
Calculated XANES spectra of cation off-centering in Bi(Mg<inf>0.5</inf>Ti<inf>0.5</inf>)O<inf>3</inf>
Abstract
© 2016 Taylor & Francis Group, LLC. The x-ray absorption near edge spectra (XANES) of Bi, Mg and Ti in BMT for different off-centering magnitudes, associated with different structural models, were calculated by using first-principles calculations. The models studied include the high symmetric structure, two experimental proposed structures (based on an x-ray diffraction experiment) and the calculated fully relaxed structure (based on the calculated energy optimization). The features in the XANES spectra that relates with the off-center shift of cations were identified. Our calculated XANES will aid future experimental identifications of the detailed structure of BMT.