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

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.

References in corpus (7)

• First-principles prediction of redox potentials in transition-metal compounds with LDA+U
• Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
• More-Realistic Band Gaps from Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme
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• Performance of the strongly constrained and appropriately normed density functional for solid-state materials
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• Accurate First-Principles Electrochemical Phase Diagrams for Ti Oxides from Density Functional Calculations

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• First-Principles Study of Structural Transition in LiNiO2 and High Throughput Screening for Long Life Battery
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• Data-driven Approach to Parameterize SCAN+U for an Accurate Description of 3d Transition Metal Oxide Thermochemistry
• Two-dimensional binary transition metal nitride $M$N${}_4$ ($M$ = V, Cr, Mn, Fe, Co) with a graphene-like structure and strong magnetic properties
• Identification of ferrimagnetic orbitals preventing spinel degradation by charge ordering in Li${}_x$Mn${}_2$O${}_4$
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• Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
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• First-principles analysis of the interplay between electronic structure and volume change in colquiriite compounds during Li intercalation
• Optimizing the $U_{eff}$ value for DFT+U calculation of paramagnetic solid-state NMR shifts by double Fermi-contact-shift verification
• Stability and electronic properties of layered NaMnO2 using the SCAN(+U)
• Comparison of SCAN+U and r2SCAN+U for Charge Density Wave Instability and Lattice Dynamics in CuTe