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Please use this identifier to cite or link to this item: http://repository.li.mahidol.ac.th/dspace/handle/123456789/40928
Title: Calculated XANES spectra of cation off-centering in Bi(Mg<inf>0.5</inf>Ti<inf>0.5</inf>)O<inf>3</inf>
Authors: Nuchalee Schwertfager
Narasak Pandech
Malliga Suewattana
Jiraroj T-Thienprasert
Sukit Limpijumnong
Suranaree University of Technology
Synchrotron Light Research Institute
Commission on Higher Education
Mahidol University
Kasetsart University
Keywords: Materials Science
Issue Date: 2-Jan-2016
Citation: Ferroelectrics. Vol.490, No.1 (2016), 159-166
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.
URI: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84957024919&origin=inward
http://repository.li.mahidol.ac.th/dspace/handle/123456789/40928
ISSN: 15635112
00150193
Appears in Collections:Scopus 2016-2017

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