Mn-Rich Induced Alteration on Band Gap and Cycling Stability Properties of LiMnFePO Cathode Materials.

Olivine-type LiMnFePO (LMFP) has inherited the excellent heat-stable structure of LiFePO (LFP) and the high-voltage property of LiMnPO (LMP), which shows great promise as a high-safety, high-energy-density cathode material. In order to combine the high energy density and excellent electrochemical performance, it is essential to consider the Mn/Fe ratio. This paper presents a theoretical investigation of the lattice structure parameters, embedded lithium voltage, local electron density, migration barrier, and lithium ion delithiation and lithiation mechanism of different LiMnFePO4 (0.