| Structural and electronic properties of Li-ion battery cathode material MoF3 from first-principles | |
| A.Y.Li ; S.Q.Wu ; Y.Yang ; Yang Y(杨勇) ; Z.Z.Zhu | |
| 2015-07 | |
| 关键词 | MoF3 Electronic structures Magnetism First-principles |
| 英文摘要 | 通讯作者地址: Zhu, ZZ; The transition metal fluorides have been extensively investigated recently as the electrode materials with high working voltage and large capacity. The structural, electronic and magnetic properties of MoF3 are studied by the first-principles calculations within both the generalized gradient approximation (GGA) and GGA-I-U frameworks. Our results show that the antiferromagnetic configuration of MoF3 is more stable than the ferromagnetic one, which is consistent with experimental results. The analysis of the electronic density of states shows that MoF3 is a Mott-Hubbard insulator with a d-d type band gap, which is similar to the case of FeF3. Moreover, small spin polarizations were found on the sites of fluorine ions, which accords with a fluorine-mediated superexchange mechanism for the Mo-Mo magnetic interaction.; National Natural Science Foundation of China 21233004 Scientific Research Foundation of Fujian Provincial Education Department JK2011045 |
| 语种 | 英语 |
| 出版者 | ACADEMIC PRESS INC ELSEVIER SCIENCE |
| 内容类型 | 期刊论文 |
| 源URL | [http://dspace.xmu.edu.cn/handle/2288/84981]  |
| 专题 | 化学化工－已发表论文 |
| 推荐引用方式 GB/T 7714 | A.Y.Li,S.Q.Wu,Y.Yang,et al. Structural and electronic properties of Li-ion battery cathode material MoF3 from first-principles[J],2015. |
| APA | A.Y.Li,S.Q.Wu,Y.Yang,杨勇,&Z.Z.Zhu.(2015).Structural and electronic properties of Li-ion battery cathode material MoF3 from first-principles.. |
| MLA | A.Y.Li,et al."Structural and electronic properties of Li-ion battery cathode material MoF3 from first-principles".(2015). |
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