DFT study of positive LiMnPO4 electrode material of Li-ion battery

Abstract

In this DFT calculations, diffusion of li ions in LiMnPO4 has been studied by using first principle and harmonic transition state theory. We have calculated the diffusion barrier and forward and reverse diffusion rates for diffusion mechanism in LiMnPO4. The results were in agreement with the literature value. Further improvement can be done by changing the exchange correlation potential and geometry optimization parameters while performing DFT calculations. Current work can be modified by using the doped LiMnPO4 material with transition metals