https://doi.org/10.1140/epjb/s10051-024-00850-w
Regular Article - Solid State and Materials
DFT + U study of chromium-doped europium oxide: insights into half-metallic behavior and stability
1
Faculty of Science and Technology, University Belhadj Bouchaib, BP 284, 46000, Ain-Temouchent, Algeria
2
Magnetic Materials Laboratory, Djillali Liabès University, BP 89, 22000, Sidi-Bel-Abbès, Algeria
3
Electrical Engineering Faculty, Djillali Liabes University, Sidi-Bel-Abbès, Algeria
4
Dr Tahar Moulay University of Saida, 20000, Saida, Algeria
5
LIMA Laboratory, Univeristy Center Nour Bachir, El-Bayadh, Algeria
a
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Received:
14
October
2024
Accepted:
11
December
2024
Published online:
15
January
2025
Abstract
The objective of this work is to apply density functional theory (DFT) with the inclusion of the Coulomb interaction (Hubbard U) to elements that possess d and f orbitals to explore the half-metallic properties of Europium oxide doped with Chromium. The formation energy recommends that these compounds (
) are thermodynamically stable and our findings confirm that the introduction of Chromium (Cr) into the Europium Oxide (EuO) host matrix results in the emergence of a band gap in the minority spin channel, validating the half-metallic nature of our materials. Integer Bohr magneton values for total magnetizations confirm the half-metallic ferromagnetic behavior. The value of the half-metallic gap decreases when the concentration is increased. Remarkable results were observed on the EuO compound with the inclusion of Cr d content. The system undergoes a double-exchange mechanism which stabilizes ferromagnetic state. The estimated Curie temperature closely aligns with ambient conditions for concentrations of both 0.25 and 0.75, while reaching 169 K for a concentration of 0.5. These findings motivate further exploration into different concentrations and alternative dopant ions.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
