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

Fei Zhou·Matteo Cococcioni·Kisuk Kang·Gerbrand Ceder
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Abstract

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 LiCoOPO4 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.

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Fei Zhou, Matteo Cococcioni, Kisuk Kang, Gerbrand Ceder. 2005-06-06. The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M = Fe, Mn, Co, Ni. https://doi.org/10.1016/j.elecom.2004.09.007

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