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. [ABSTRACT FROM AUTHOR]