Theoretical investigations of Li+ and Co3+ positions for layered LiCoO2 Lithium ion battery cathode material using first principle method

There are a few structures available for the layered LiCoO2 cathode materials, with the metals in different atomic positions. In this study, first principles calculations based on density functional theory were used to evaluate two LiCoO2 structures with different Li+ and Co3+ atomic positions. The calculation were conducted using local density approximation and by comparing the total energy of both LiCoO2 hexagonal R-3m structure, Li+ has more tendency for being in the 3a Wyckoff position instead of 3b. The calculated band structures of each LiCoO2 structures were also presented in this paper.