In search of high performance anode materials for Mg batteries: ab-initio study

Computer simulation is an effective method to investigate the electrochemical properties of rechargeable ion batteries and select cathode and anode materials with good electrochemical properties. In this work, we will investigate Mg-ion batteries using the first principles based on density functional theory (DFT). Our analysis and calculation will be carried out using first-principles plane-wave calculations and projector-augmented wave (PAW) potentials. The exchange correlation potential will be represented by the local density approximation (LDA). In addition, our results will be examined using the generalized gradient approximation.