Accurate Cathode Properties of LiNiO2, LiCoO2, and LiMnO2 Using the SCAN Meta-GGA Density Functional

TL;DR

This study demonstrates that the SCAN density functional accurately predicts structural, electronic, and electrochemical properties of key lithium-ion battery cathode materials, outperforming previous methods without additional parameters.

Contribution

The paper introduces the application of the SCAN meta-GGA density functional to lithium transition metal oxides, showing improved accuracy over existing functionals for cathode material properties.

Findings

SCAN provides better agreement with experimental data.

Dispersion corrections have minimal impact on results.

Accurately predicts electronic structures and voltage profiles.

Abstract

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.