First-principles study of LiMPO4 compounds (M=Mn, Fe, Co, Ni) as electrode material for lithium batteries

The intercalation voltages of cathode materials for rechargeable lithium-ion batteries are calculated for lithium-orthophosphate oxides LiMPO 4 (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 a...

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Bibliographic Details
Published in:Philosophical magazine (Abingdon, England) England), 2005-06, Vol.85 (16), p.1747-1754
Main Authors: Bacq, O. Le, Pasturel, A.
Format: Article
Language:English
Subjects:
Applied sciences
Chemistry
Direct energy conversion and energy accumulation
Electrical engineering. Electrical power engineering
Electrical power engineering
Electrochemical conversion: primary and secondary batteries, fuel cells
Electrochemistry
Electrodes: preparations and properties
Exact sciences and technology
General and physical chemistry
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Summary:The intercalation voltages of cathode materials for rechargeable lithium-ion batteries are calculated for lithium-orthophosphate oxides LiMPO 4 (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.
ISSN:1478-6435
1478-6443
DOI:10.1080/14786430412331331880