Calculated XANES Spectra of Cation Off-Centering in Bi(Mg0.5Ti0.5)O3

被引：3

作者：

Schwertfager, Nuchalee ^{[1
,2
,3
,4
]}

Pandech, Narasak ^{[1
,2
,3
,4
]}

Suewattana, Malliga ^{[5
]}

T-Thienprasert, Jiraroj ^{[6
]}

Limpijumnong, Sukit ^{[1
,2
,3
,4
]}

机构：

[1] Suranaree Univ Technol, Sch Phys, Nakhon Ratchasima 30000, Thailand

[2] Suranaree Univ Technol, NANOTEC SUT Ctr Excellence Adv Funct Nanomat, Nakhon Ratchasima 30000, Thailand

[3] Synchrotron Light Res Inst, Nakhon Ratchasima 30000, Thailand

[4] Thailand Ctr Excellence Phys ThEP Ctr, Commiss Higher Educ, Bangkok 10400, Thailand

[5] Mahidol Univ, Fac Sci, Dept Phys, Bangkok 10400, Thailand

[6] Kasetsart Univ, Dept Phys, Bangkok 10900, Thailand

来源：

FERROELECTRICS | 2016年 / 490卷 / 01期

关键词：

X-ray absorption spectroscopy; off-centering; first principles calculations;

D O I：

10.1080/00150193.2015.1072688

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：159 / 166

页数：8

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