Investigation of lithium insertion in anode material CuSn for lithium-ion batteries

An ab initio method with mixed-basis norm-conserving non-local pseudopotentials has been employed to investigate the non-carbon-baring anode material-CuSn for lithium-ion batteries. The lithium intercalation energies and their electronic structures have been calculated. The changes of volume, band structures, electronic density of states and charge density contour plots for lithium intercalation in CuSn are also presented. The characteristics of CuSn as an anode material for lithium ion batteries are also discussed. By calculation, we have found that the insertion formation energy of Li insertion CuSn electrode with zinc-blende-type structures as the host framework is about 3.5eV.