G. Ceder et al., APPLICATION OF FIRST-PRINCIPLES CALCULATIONS TO THE DESIGN OF RECHARGEABLE LI-BATTERIES, Computational materials science, 8(1-2), 1997, pp. 161-169
Rechargeable Li batteries consist of an anode, electrolyte, and cathod
e. 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 ident
ify the parameters that are important in determining the intercalation
voltage of a compound. We found that Li intercalation causes signific
ant electron transfer to the oxygen ions in the structure. Results are
presented for LiTiO2, LiVO2, LiMnO2, LiCoO2, LiNiO2, and LiZnO2.