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.