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您的检索式：作者名="Mudit Dixit"
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| 1 | Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional显示文摘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. | Arup Chakraborty Mudit Dixit Doron Aurbach Dan T.Major | 2018 | npj Computational Materials2018，，1： | 4 |
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