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dc.contributor.authorWu, S. Q.zh_CN
dc.contributor.authorZhu, Z. Z.zh_CN
dc.contributor.authorYang, Y.zh_CN
dc.contributor.author杨勇zh_CN
dc.contributor.authorHou, Z. F.(Fudan Univ, Dept Phys)zh_CN
dc.date.accessioned2011-04-26T08:04:20Z
dc.date.available2011-04-26T08:04:20Z
dc.date.issued2008-10zh_CN
dc.identifier.citationCOMPUTATIONAL MATERIALS SCIENCE,2009,4(4):1243-1251zh_CN
dc.identifier.issn0927-0256zh_CN
dc.identifier.urihttp://dx.doi.org/doi:10.1016/j.commatsci.2008.08.014zh_CN
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/2801
dc.description.abstractDilithium-orthosilicate oxides Li2MSiO4 (M denotes transition metals) have been one of the focuses in the field of new cathode materials for Li-ion batteries recently, due to their possible high capacities and probabilities achieving by experiment. Using the density functional theory within both the generalized gradient approximation (GGA) and GGA + U frameworks, the structural stabilities, electronic structures and delithiation process for the dilithium-orthosilicate oxides Li2MSiO4 (M = Mn, Fe, Co, Ni) are systematically investigated. Within the GGA + U approach, LiMSiO4 is shown to be a stable non-stoichiometric structure, while the compound Li1.5MSiO4 are unstable relative to a two-phase form containing UNSA and UMO4, which is consistent with the experimental voltage profiles. For Li0.5MSiO4, though the formation energies are negative for Mn-system and Ni-system, the absolute values are so small that they would be likely to also undergo phase separation at room temperature. The average deintercalation voltages calculated by the GGA + U scheme are in good agreement with the available experimental data. Furthermore, the possibility of the exchange of two electrons per M in Li2MSiO4 is also discussed based on the calculated results. (C) 2008 Elsevier B.V. All rights reserved.zh_CN
dc.description.sponsorshipNational 973 Program of China [2007CB209702]; National Natural Science Foundation of China [20433060, 10774124]zh_CN
dc.language.isoenzh_CN
dc.publisherELSEVIER SCIENCE BVzh_CN
dc.subjectLi2MSiO4zh_CN
dc.subjectDilithium-orthosilicatezh_CN
dc.subjectCathode materialzh_CN
dc.subjectLithium ion batteryzh_CN
dc.subjectStructural stabilityzh_CN
dc.subjectElectronic structurezh_CN
dc.titleStructural stabilities, electronic structures and lithium deintercalation in LixMSiO4 (M = Mn, Fe, Co, Ni): A GGA and GGA plus U studyzh_CN
dc.typeArticlezh_CN


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