First-principles study on electronic structure of LiFePO4

The electronic structure and band structure of olivine LiFePO4 and its virtually delithiated product FePO4 are compared based on first-principles calculations. It is found that Li intercalation mainly impacts the electronic and band structures of the Fe atom. Total static energy calculations indicate that it is more difficult for lithium to transfer in LiFePO4 than in FePO4.