Journal
ELECTROCHEMISTRY COMMUNICATIONS
Volume 6, Issue 11, Pages 1144-1148Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.elecom.2004.09.007
Keywords
battery cathode; density functional theory; LDA plus U; olivine; redox potential
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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.
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