Computational and experimental study on the cation distribution of La-Cu substituted barium hexaferrites
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- 作者：Chuanjian Wua ; wcjuestc2005@gmail.com" class="auth_mail" title="E-mail the corresponding author ; Zhong Yua ; Yan Yangb ; Ke Suna ; ksun@uestc.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Jinlan Niec ; Yu Liua ; Xiaona Jianga ; Zhongwen Lana
- 关键词：La&ndash ; Cu substitution ; Barium hexaferrite ; Cation distribution ; Density functional theory ; Raman spectra ; Rietveld refinement
- 刊名：Journal of Alloys and Compounds
- 出版年：2016
- 出版时间：15 April 2016
- 年：2016
- 卷：664
- 期：Complete
- 页码：406-410
- 全文大小：1142 K
文摘
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Twenty inequivalent configurations of Cu occupying Fe were calculated by DFT.
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Formation probability of Cu was computed by Maxwell–Boltzmann statistical distribution.
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Ba1−xLaxFe12−xCuxO19 samples were prepared by a conventional ceramic method.
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The Cu2+ preferentially replace Fe3+ at the 4f2(0) and 4f2(1) configurations.
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The ratio of Cu occupying Fe at the 2b and 4f2 sites is approximately 1:2.