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MM: Fachverband Metall- und Materialphysik
MM 17: Poster Ib
MM 17.2: Poster
Montag, 18. März 2024, 18:30–20:30, Poster F
Electronic structure fingerprints of nickel-cobalt-manganese oxide from high-throughput ab initio calculations — •Timo Reents1, Daniel Duarte-Ruiz1, and Caterina Cocchi1,2 — 1Institut für Physik, Carl von Ossietzky Universität Oldenburg, 26129 Oldenburg — 2Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin
Nickel-cobalt-manganese (NCM) oxides are established cathode materials for energy storage. Their structural complexity outlines the challenges of modelling these systems in realistic stoichiometries and compositions. Ab initio methods embedded in automatized workflows are particularly suited to address this task as they provide a tool to efficiently perform quantum-mechanical calculations on multiple structures. In this work, we model possible candidates by exchanging the transition metals atoms of LiNi0.4Co0.2Mn0.4O2 to adjust their concentration. This offers a handle to tune the structural and electronic properties of the materials to match the desired composition. By exploiting data-driven methods on top of the computed projected density of states (PDOS), we group the results into clusters and propose a scheme to relate structural properties to PDOS fingerprints. The insight gained into the distribution of different oxidation states and the local structural arrangements is utilized to interpret x-ray absorption data from synchrotron measurements. The good agreement obtained in this procedure confirms the validity of the adopted computational approach and offers excellent perspectives for their application to other classes of technologically relevant compounds.
Keywords: PDOS fingerprints