Fig. 4: Theoretical calculations for the electronic structures and the ionic diffusion of LiCoO2 and Li2CoO2 modes.
From: Surface chemical heterogeneous distribution in over-lithiated Li1+xCoO2 electrodes
The total density of states (DOS), the partial density of states (pDOS), and the corresponding schematic energy bands in consideration of Mott-Hubbard splitting of LiCoO2 (a) and Li2CoO2 (d); The illustration of the Li+ diffusion pathways (b, e) and the calculated migration activation energy of the Li+ diffusing along with various trajectories in LiCoO2 (c) and Li2CoO2 (f). Ef represents the Fermi level, UHB for upper-Hubbard band and LHB for lower-Hubbard band.
