Fig. 6. Density functional theory calculations.

a–d Projected density of states (DOS) for lattice oxygen coordinated by three Li and three Ni (a), surface oxygen coordinated by three Li and two Ni (b), surface oxygen coordinated by one La, two Li and two Ni (c), surface oxygen coordinated by one Mo, two Li and two Ni (d). e, f Optimized structure (left) and charge density distribution (right) between LiNiO₂ surface and LMO, La bonded (e) and Mo bonded (f). g–j Projected DOS for LiNiO₂ (104) slab without defect (g) and with one oxygen defect (h), LMO (001) slab without defect (i) and with one oxygen defect (j). Note the elements: Li (green), Ni (gray), O (red), La (purple) and Mo (blue).