In the implantation of lithium ions i nto a nd dissipation from lithium/me taloxide Positive material,the voltage and sta bility of the material can be analyzed and predicted using the first principle m ethods.This paper reviews the theoretical background of first principle methods and presents the results of a recent study of LiCoO 2 positive electrode.The investigation of Li x NiO 2 and multi-element substitution should be a focal point of future rese arch .