The effect of cation doping on spinel LiMn2O4: a first-principles investigation |
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Authors: | Siqi ShiChuying Ouyang Ding-sheng WangLiquan Chen Xuejie Huang |
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Institution: | a Nanoscale Physics and Devices Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, People's Republic of China b Laboratory for Surface Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, People's Republic of China |
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Abstract: | The effect of the cation doping on the electronic structure of spinel LiMyMn2−yO4 (M=Cr, Mn, Fe, Co and Ni) has been calculated by first-principles. Our calculation shows that new M-3d bands emerge in the density of states compared with that in LiMn2O4. Simultaneously, the new O-2p bands appear accordingly in almost the same energy range around the Fermi energy owing to the M-3d/O-2p interaction. It is found that the appearance of new O-2p bands in the lower energy position results in a higher intercalation voltage. Consequently, the origin of higher intercalation voltage in LiMyMn2−yO4 can be ascribed to the lower O-2p level introduced by the doping cation M. |
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Keywords: | 71 15 &minus m 73 20 At 84 60 Dn |
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