Charge transfer induced negative thermal expansion in perovskite BiNiO3
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- 作者：Yaming Liua ; b ; Zhenhong Wanga ; Dahu Changa ; Qiang Suna ; Mingju Chaoa ; Yu Jiaa ;
- 关键词：Charge transfer ; Negative thermal expansion ; BiNiO3 ; First-principles
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：15 February 2016
- 年：2016
- 卷：113
- 期：Complete
- 页码：198-202
- 全文大小：1299 K
文摘
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Negative thermal expansion of perovskite BiNiO3 is investigated theoretically.
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Charge transfer between Bi and Ni via oxygen ions contributes to the behavior.
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The oxidation states of the two phases are Bi3+Ni3+O3 and Bi3+0.5Bi5+0.5Ni2+O3.