Physics

Electron

Electrode

Optics

Electronic band structure

Endocrinology

Density functional theory

Intercalation (chemistry)

Computational chemistry

Physical chemistry

Chemical physics

Dispersion (optics)

Inorganic chemistry

Chemistry

Metallurgy

Materials science

Condensed matter physics

Lithium (medication)

Oxide

Cathode

Quantum mechanics

Electrochemistry

Medicine

npj Computational Materials

Layered lithium intercalating transition metal (TM) 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 LiNiO2, LiCoO2, and LiMnO2 at different Li-intercalation limits. We show that SCAN outperforms earlier popular functional combinations, providing results in considerably better agreement with experiment without use of Hubbard parameters, and dispersion corrections are found to have a small effect. In particular, SCAN provides a good description of the electronic structures, electron densities, band gaps, predicted cell parameters, and voltage profiles.

Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional