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	First-principles studies on the structural and electronic properties of Li-ion battery cathode material CuF2
	Zheng, Y. ; Zheng, Y. ; Zhang, P ; Wu, S. Q. ; Wen, Y. H. ; Zhu, Z. Z. ; Zhu ZZ(朱梓忠)
	2012-09
关键词	Insulators Crystal structure and symmetry Electronic band structure Exchange and superexchange
英文摘要	The 3d transition metal binary compounds have been extensively investigated for a large multi-electron redox capacity through reversible electrochemical reactions. Here, the structural, electronic and magnetic properties of CuF2 are studied by the first-principles calculations within both the generalized gradient approximation (GGA) and GGA+U frameworks. Our results show that the antiferromagnetic (AFM) configuration of CuF2 is more stable than the ferromagnetic (FM) one, which is consistent with experiments. The analysis of the electronic density of states (DOS) shows that CuF2 is a classic Mott-Hubbard insulator with a large d-d type band gap, which is similar to the case of FeF3. Moreover, small spin polarizations were found on the sites of fluorin ions, which accords with a fluorin-mediated superexchange mechanism for the Cu-Cu magnetic interaction. (C) 2012 Elsevier Ltd. All rights reserved.; National 973 Program of China [2011CB935903]; National Natural Science Foundation of China [11004165]
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
内容类型	期刊论文
源URL	[http://dx.doi.org/10.1016/j.ssc.2012.06.018]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Zheng, Y.,Zheng, Y.,Zhang, P,et al. First-principles studies on the structural and electronic properties of Li-ion battery cathode material CuF2[J],2012.
APA	Zheng, Y..,Zheng, Y..,Zhang, P.,Wu, S. Q..,Wen, Y. H..,...&朱梓忠.(2012).First-principles studies on the structural and electronic properties of Li-ion battery cathode material CuF2..
MLA	Zheng, Y.,et al."First-principles studies on the structural and electronic properties of Li-ion battery cathode material CuF2".(2012).

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