First-Principles Study on the Interplay of Strain and State-of-Charge with Li-Ion Diffusion in the Battery Cathode Material LiCoO₂.

To make them comparable, additional NEB calculations for Li 0.69 CoO 2 were performed for comparison with NEB results, with E a for the TSH diffusion pathway seeing an increasing trend for η = 0% (from 0.13 to 0.19 eV).

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