Local structure and electronic structure of LiFePO4 as a cathode for lithium-ion batteries

Abstract

The local and electronic structure are significant to determine the performance of electrodes in lithium-ion batteries (LIB). Here we report the local structure of LiFePO4 as a cathode of LIB studied by Fe K-edge on X-ray absorption spectroscopy (XAS). The mixture of oxidation state of Fe ion (Fe2+/Fe3+) and the nearest neighbor of Fe atom were reported in this study. Furthermore, the preliminary study of electronic structure shown by the calculated density of states in antiferromagnetic spin configurations exhibited the prominent role of on-site Coulomb interactions in LiFePO4 material.