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dc.contributor.authorA.Y.Li
dc.contributor.authorS.Q.Wu
dc.contributor.authorY.Yang
dc.contributor.author杨勇
dc.contributor.authorZ.Z.Zhu
dc.date.accessioned2015-06-26T01:10:54Z
dc.date.available2015-06-26T01:10:54Z
dc.date.issued2015-07
dc.identifier.citationJOURNAL OF SOLID STATE CHEMISTRY,2015,227 : 25-29zh_CN
dc.identifier.issn0022-4596
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/84981
dc.description通讯作者地址: Zhu, ZZzh_CN
dc.description.abstractThe 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.zh_CN
dc.description.sponsorshipNational Natural Science Foundation of China 21233004 Scientific Research Foundation of Fujian Provincial Education Department JK2011045zh_CN
dc.language.isoenzh_CN
dc.publisherACADEMIC PRESS INC ELSEVIER SCIENCEzh_CN
dc.subjectMoF3zh_CN
dc.subjectElectronic structureszh_CN
dc.subjectMagnetismzh_CN
dc.subjectFirst-principleszh_CN
dc.titleStructural and electronic properties of Li-ion battery cathode material MoF3 from first-principleszh_CN
dc.typeArticlezh_CN


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