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Figure 1.  (a) The energy–volume relation and (b) pressure–volume relation calculated by LMO based on the third-order Birch–Murnaghan equation of state.

Figure 2.  Orbital overlap Hamiltonian population between Mn–O in LMO at 0 GPa (a), 4 GPa (b), and 8 GPa (c).

Figure 3.  (a) Influence of pressure on LMO cell parameters, (b) LMO cell structure, (c) normalized bond length change of Li–O and Mn–O bonds with pressures, and (d) normalized volume of polyhedral LiO₆ and MnO₆versus pressures.

Figure 4.  LMO electronic structure changing with energy at 0 GPa, 4 GPa, and 8 GPa, respectively.

Figure 5.  pCOHP between Mn atom and O atom at 0 GPa (a), 4 GPa (b), and 8 GPa (c), respectively.

Figure 6.  Migration barriers of different paths at 0 GPa (a) and (b) calculated variations of Li⁺ migration barrier energy with volume of path 2 under different pressures.