Application of first-principles calculations to the design of rechargeable Li-batteries

Rechargeable Li batteries consist of an anode, electrolyte, and cathode. The cathode is typically an oxide that intercalates Li al very low chemical potential ensuring a large open-cell voltage for the battery. We show how first-principles pseudopotential calculations can be used to predict the intercalation voltage for these materials. By means of a series of computational experiments on virtual structures, we identify the parameters that are important in determining the intercalation voltage of a compound. We found that Li intercalation causes significant electron transfer to the oxygen ions in the structure. Results are presented for LiTiO2, LiVO2, LiMnO2, LiCoO2, LiNiO2, and LiZnO2.