Study benchmarking properties of layered transition metal oxides published in Phys. Chem. Chem. Phys.

14 Oct 2021

Our recent work on benchmarking the interlayer spacing, intercalation voltage, thermodynamic stability, and electronic properties of redox-active layered transition metal oxides was published today in Physical Chemistry Chemical Physics. We benchmarked a total of eight exchange-correlation functionals, namely the strongly constrained and appropriately normed (SCAN), Perdew-Burke-Ernzerhof (PBE), the corresponding Hubbard U corrected functionals, and with or without van der Waals corrections. Our work will benefit in selecting the right theoretical framework for accurately modelling intercalation-based cathodes for Li-ion batteries and beyond. The paper was written by Ms. Olivia Long (Stanford University), Dr. Sai Gautam Gopalakrishnan, and Prof. Emily A. Carter (University of California Los Angeles and Princeton University).

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