Computational Understandings in Voltage and Diffusion Properties for Lithium Battery Cathode Materials.

Abstract

For the rechargeable lithium ion batteries, a stable olivine material LiMnPO4 has achieved great importance due to its use as a cathode material. In this work, we have studied the electronic structure of LiMnPO4 in the framework of density functional theory (DFT). By using PBE spin polarized SGGA technique with Monkhorst - pack K- point sampling also the basis set FHI Pseudopotentials and Double Zeta polarized, diffusion properties of LiMnPO4, DOS, band structure and surface chemistry of this material by optical absorption spectrum are studied. The electronic conductivity of the LiMnPO4 is demonstrated by density of states. With the help of HTST, the simulated energy barrier for lithium manganese phosphate is 1.8879 eV and calculated is Climbing image Nudged elastic band method is applied to calculate the barrier activation energy of this olivine material and 0.793 eV is obtained. The band gap of 3.69 eV is calculated by applying DFT approximation.