The intercalation voltages of cathode materials for rechargeable lithium-ion batteries are calculated for lithium-orthophosphate oxides LiMPO4 (M = Mn, Fe, Co and Ni) using density-functional theory within the local-density (LDA) and LDA + U approximations. We show that the LDA + U approximation is able to reproduce the experimental volumes as well as the experimentally observed magnetic structures of the lithiated and non-lithiated compounds for which LDA qualitatively fail. Moreover, we find that, using the LDA + U approach, the experimental evolution of the lithium intercalation voltage along the series can be reproduced accurately.
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