First-principles calculations of lithium-ion migration at a coherent grain boundary in a cathode material, LiCoO(2).

Results of theoretical calculations are reported, examining the effect of a coherent twin boundary on the electrical properties of LiCoO(2) . This study suggests that internal interfaces in LiCoO(2) strongly affect the battery voltage, battery capacity, and power density of this material, which is of particular concern if it is used in all-solid-state Li-ion batteries.