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Despite the importance of the electron correlation in the first-principlesdescription of the Li-ion cathode materials, the Coulomb interaction parameter,U is often treated as an ad hoc value. In practice, one usually relies onempirical ways of parametric treatment of U to optimally match theexperimentally observed physical properties such as band gap or reactionenergy. Here, using constrained random phase approximation (cRPA) method, weself-consistently evaluate the Coulomb U and Hund J values for representativelayered cathode materials including not only Li compounds but also Nacompounds; LiCoO2, LiNiO2, LiMnO2, NaCoO2, NaNiO2, and NaMnO2. We found thatthe Coulomb interaction parameters for Li and Na compounds and their polymorphswith different layer stackings do not deviate much, which shows the dominantrole of local environment rather than of global structural features. We haveanalyzed the origin of variable Coulomb parameters, which is mainly due to thecompetition between the localization and screening. We provided cRPA Coulombparameters for battery cathode materials and validate the values by observingsystematic improvement in describing the experimentally observed averageintercalation voltage and lattice parameters. These results can be applied forthe first-principles calculations as well as model-based simulations for thetheoretical investigation of cathode systems.

Quantification of Coulomb Interactions in layered Lithium and Sodium Battery Cathode Materials