First‐Principles Prediction of Insertion Potentials in Li‐Mn Oxides for Secondary Li Batteries

First‐principles methods have started to be widely used in materials science for the prediction of properties of metals, alloys, and compounds. In this study, we demonstrate how first‐principles methods can be used to predict the average open‐circuit voltage that can be obtained from a lithium battery with spinel or layered manganese oxides used as the cathode. For this purpose we combine a basic thermodynamical model with the ab initio pseudopotential method. The good agreement between the computed and experimental average output potentials suggests that first‐principles methods can be an important tool to design novel battery materials.