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dc.contributor.authorZheng, Y.
dc.contributor.authorZheng, Y.
dc.contributor.authorZhang, P
dc.contributor.authorWu, S. Q.
dc.contributor.authorWen, Y. H.
dc.contributor.authorZhu, Z. Z.
dc.contributor.author朱梓忠
dc.date.accessioned2013-02-21T09:24:42Z
dc.date.available2013-02-21T09:24:42Z
dc.date.issued2012-09
dc.identifier.citationSOLID STATE COMMUNICATIONS,2012,152(17):1703-0706zh_CN
dc.identifier.issn0038-1098
dc.identifier.urihttp://dx.doi.org/10.1016/j.ssc.2012.06.018
dc.identifier.uriWOS:000307697000019
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/14849
dc.description.abstractThe 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.zh_CN
dc.description.sponsorshipNational 973 Program of China [2011CB935903]; National Natural Science Foundation of China [11004165]zh_CN
dc.language.isoenzh_CN
dc.publisherPERGAMON-ELSEVIER SCIENCE LTDzh_CN
dc.subjectInsulatorszh_CN
dc.subjectCrystal structure and symmetryzh_CN
dc.subjectElectronic band structurezh_CN
dc.subjectExchange and superexchangezh_CN
dc.titleFirst-principles studies on the structural and electronic properties of Li-ion battery cathode material CuF2zh_CN
dc.typeArticlezh_CN


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