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Application of first principles calculations to the design ofrechargeable Li batteries

Ceder, Gerbrand
Aydınol, Mehmet Kadri
Kohan, Adrian
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.