Ab-initio calculation of muon spin polarization function to study lithium-ion diffusion in LiTi2O4battery material

Abstract

We report the study of lithium-ion diffusion in LiTi2O4 battery material by the analysis of muon spin polarization function at the muon site by DFT calculation. The important parameters which explain the lithium-ion diffusion will be derived from the function, including the field fluctuation rate and the local field distribution. The calculated results are shown in good agreement with the previously measured field distribution and the field fluctuation rate in LiTi2O4 at the ground state temperature. This method, therefore, may apply to the study of other battery materials.