AB-INITIO CALCULATION OF THE INTERCALATION VOLTAGE OF LITHIUM TRANSITION-METAL OXIDE ELECTRODES FOR RECHARGEABLE BATTERIES

A first-principle's method to predict the intercalation voltage for li thium in metal oxides is presented. Although the intercalation voltage for lithium is often related to aspects of the electronic structure, this voltage can only be accurately calculated from the lithium chemic al potential in the anode and cathode. Using the pseudopotential techn ique the average intercalation voltage of LiMO2 cathodes is computed f or M = Ti, V, Co, Ni and Cu. Although no experimental data are used as input, agreement with experiment is good, indicating the potential to use this method to predict the properties of new compounds. (C) 1997 Elsevier Science S.A.