Layered lithium intercalating transition metal oxides are promising cathode materials for Li-ion batteries.Here,we scrutinize the recently developed strongly constrained and appropriately normed(SCAN)density functiona...Layered lithium intercalating transition metal oxides are promising cathode materials for Li-ion batteries.Here,we scrutinize the recently developed strongly constrained and appropriately normed(SCAN)density functional method to study structural,magnetic,and electrochemical properties of prototype cathode materials LiNiO_(2),LiCoO_(2),and LiMnO_(2) at different Li-intercalation limits.We show that SCAN outperforms earlier popular functional combinations,providing results in considerably better agreement with experiment without the use of Hubbard parameters,and dispersion corrections are found to have a small effect.In particular,SCAN fares better than Perdew–Burke–Ernzerhof(PBE)functional for the prediction of band-gaps and absolute voltages,better than PBE+U for the electronic density of states and voltage profiles,and better than both PBE and PBE+U for electron densities and in operando lattice parameters.This overall better performance of SCAN may be ascribed to improved treatment of localized states and a better description of short-range dispersion interactions.展开更多
文摘Layered lithium intercalating transition metal oxides are promising cathode materials for Li-ion batteries.Here,we scrutinize the recently developed strongly constrained and appropriately normed(SCAN)density functional method to study structural,magnetic,and electrochemical properties of prototype cathode materials LiNiO_(2),LiCoO_(2),and LiMnO_(2) at different Li-intercalation limits.We show that SCAN outperforms earlier popular functional combinations,providing results in considerably better agreement with experiment without the use of Hubbard parameters,and dispersion corrections are found to have a small effect.In particular,SCAN fares better than Perdew–Burke–Ernzerhof(PBE)functional for the prediction of band-gaps and absolute voltages,better than PBE+U for the electronic density of states and voltage profiles,and better than both PBE and PBE+U for electron densities and in operando lattice parameters.This overall better performance of SCAN may be ascribed to improved treatment of localized states and a better description of short-range dispersion interactions.
