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Li-ion conductivity is one of the essential properties that determine theperformance of cathode materials for Li-ion batteries. Here, using the densityfunctional theory, we investigate the polaron stability and its effect on theLi-ion diffusion in layered LiCoO2 with different magnetic orderings. Thelocalized Co4+ polaron appears in the magnetic configurations and sets theLi-diffusion barrier of ~0.34 eV. The polaron also migrates in the oppositedirection to the Li-diffusion direction. On the other hand, the polaron doesnot form in the non-magnetic structure, and the Li diffusion barrier withoutthe polaron is 0.21 eV. Although the existence of the polaron increases thediffusion barrier, the magnetically ordered structures are more energeticallystable during the migration than the non-magnetic case. Thus, our workadvocates the hole polaron migration scenario for Li-ion diffusion. Moreover,we demonstrate that the strong electron correlation of Co ions plays anessential role in stabilizing the Co4+ polaron.

First-principles study on Small Polaron and Li diffusion in layered LiCoO2