A DFT evaluation and investigation of properties of LiV۳O۸ as a cathode material

Vanadate-based compounds are promising candidates for cathode materials of Li-ion batteries. Among vanadium oxides, LiV۳O۸ with monoclinic structure has been taken a great attention in recent years. Due to their open-layered structures and the various possible oxidation states of the vanadium transition metal, LiV۳O۸ can effectively accommodate Li-ions and store electron potential. In this paper, we use Density functional theory (DFT), via GGA (+U) method to theoretically investigate this important layered oxide cathode material namely, LiV۳O۸. Material characterization, including structural characteristics, structural stability, cell voltage, electrochemical, and electrical properties and rate-capability are taken into account. We also evaluated electrical properties of LiV۳O۸ by four newly established approaches.