First-principles study of cathode material LiMnPO4F for lithium-ion batteries

Abstract The article employed first-principles calculations to investigate the electronic structure, delithiation mechanism, and lithium ion diffusion barriers of LiMnPO 4 F and LiMn 0.5 M 0.5 PO 4 F (M = Ni, V, Cr). The formation energies of the systems were also calculated. The study found that LiMnPO 4 F is a promising positive electrode material for lithium-ion batteries. The doping of transition metals at the Mn site can effectively modulate the band structure of LiMnPO 4 F, improving the electrical conductivity and lithium ion diffusion capability of the material.