Nuchalee SchwertfagerNarasak PandechMalliga SuewattanaJiraroj T-ThienprasertSukit LimpijumnongSuranaree University of TechnologySynchrotron Light Research InstituteCommission on Higher EducationMahidol UniversityKasetsart University2018-12-112019-03-142018-12-112019-03-142016-01-02Ferroelectrics. Vol.490, No.1 (2016), 159-16615635112001501932-s2.0-84957024919https://repository.li.mahidol.ac.th/handle/20.500.14594/40928© 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.Mahidol UniversityMaterials ScienceArticleSCOPUS10.1080/00150193.2015.1072688