The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M = Fe, Mn, Co, Ni

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The Li intercalation potential of LiMPO4 and LiMSiO4 compounds with M = Fe, Mn, Co and Ni is computed with the GGA + U method. It is found that this approach is considerably more accurate than standard LDA or GGA methods. The calculated potentials for LiFePO4, LiMnPO4 and LiCoPO4 agree to within 0.1 V with experimental results. The LiNiPO4 potential is predicted to be above 5 V. The potentials of the silicate materials are all found to be rather high, but LiFeSiO4 and LiCoSiO4 have negligible volume change upon Li extraction. (C) 2004 Elsevier B.V. All rights reserved.
Publisher
Elsevier Science Inc
Issue Date
2004-11
Language
English
Article Type
Article
Keywords

RECHARGEABLE LITHIUM BATTERIES; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; ELECTROCHEMICAL PROPERTIES; AB-INITIO; LIXM2(PO4)(3) COMPOUNDS; CATHODE MATERIALS; NASICON STRUCTURE; MANGANESE OXIDES

Citation

ELECTROCHEMISTRY COMMUNICATIONS, v.6, no.11, pp.1144 - 1148

ISSN
1388-2481
DOI
10.1016/j.elecom.2004.09.007
URI
http://hdl.handle.net/10203/20195
Appears in Collection
MS-Journal Papers(저널논문)
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