Combinatorial ab initio calculations and core spectroscopy unravel the electronic structure of nickel cobalt manganese oxide

Reents T, Kataev E, Duarte-Ruiz D, Wilks RG, Garcia-Diez R, Bär M, Cocchi C (2025)

Publication Type: Journal article

Publication year: 2025

Journal

Scientific Reports Nature Publishing Group: Open Access Journals - Option B

Book Volume: 15

Article Number: 5816

Journal Issue: 1

DOI: 10.1038/s41598-025-89283-8

Abstract

The rising interest in complex oxides for energy storage applications calls for the development of efficient computational schemes that enable exploring the vast configurational space of these materials to guide and complement experiments. In this work, we adopt a high-throughput screening method based on density-functional theory to investigate the electronic-structure fingerprints of a specific stoichiometry of lithiated manganese-cobalt-nickel oxide,, which are relevant for the identification of the material in X-ray spectroscopy experiments. After creating the candidate structures in an automated fashion, we inspect their structural characteristics and electronic properties focusing specifically on the Ni and O contributions to the density of states. To do so, we exploit data analysis schemes that provide us with a metric to classify the considered structures according to the properties of interest, including the oxidation state. Comparison with X-ray absorption spectroscopy measurements confirms the robustness of the developed computational approach and reveals the most likely composition of the probed sample.

Authors with CRIS profile

Marcus Bär

Involved external institutions

Helmholtz-Zentrum Berlin für Materialien und Energie (HZB) DE Germany (DE) Carl von Ossietzky Universität Oldenburg DE Germany (DE)

How to cite

APA:

Reents, T., Kataev, E., Duarte-Ruiz, D., Wilks, R.G., Garcia-Diez, R., Bär, M., & Cocchi, C. (2025). Combinatorial ab initio calculations and core spectroscopy unravel the electronic structure of nickel cobalt manganese oxide. Scientific Reports, 15(1). https://doi.org/10.1038/s41598-025-89283-8

MLA:

Reents, Timo, et al. "Combinatorial ab initio calculations and core spectroscopy unravel the electronic structure of nickel cobalt manganese oxide." Scientific Reports 15.1 (2025).

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