First-principles study on the electronic structure and lithium intercalation performance of MnV2O6

The electronic structure and lithium intercalation capability of MnV2O6 were studied using the first principles of density functional theory (DFT), through binding energy, volume change rate, band structure, and density of states after lithium is embedded. The experimental results show that lithium atoms in MnV2O6 unit cells without causing noticeable structural changes. The band gap of MnV2O6 is 1.559 eV; The intercalation of lithium atoms reduce the band gap, rendering it conducive for electron excitation from the valence band to the conduction band.