Key Messages

First–principles DFT simulations are computationally demanding but are reasonably accurate in predicting properties of battery cathode materials. Properties relevant to selection of cathode
material include electrochemical potential, structural stability, energy/power density and cycle life etc. Computational screening of materials speeds up the process of material discovery by
saving on costs of experiments and time. In addition, it helps in developing correlation between properties and structural and chemical aspects. Here we analyze some of these aspects for the
three above mentioned oxides. The effect of Al substitution on the electrochemical properties of LiCoO2 is discussed.