Determination of Electronic Structure and Band Gap of Li2MnP2O7 via First-Principle Study

Abstract

The pyrochlore Li2MnP2O7 structure is an important new class of cathode for lithium ion batteries. First-principle calculations of ferromagnetic and antiferromagnetic (AFM) Li2MnP2O7 have been conducted within both the local density approximation (LDA) and the LDA+U frameworks. The optimized lattice parameters for AFM configuration calculated using the LDA+U scheme are closest and in good agreement with the experimental results. The electronic density of state analysis shows that Li2MnP2O7 is a charge-transfer insulator with a large band gap (4.183 eV) contributed between the O-2p and Mn-3d states, indicating that Li2MnP2O7 possesses poor electronic conductivity.