https://doi.org/10.1140/epjb/s10051-025-00919-0
Regular Article - Computational Methods
Electronic, thermodynamic, and magnetic properties of Cr and Mn (co)-doped cubic HfO2 for spintronics applications
1
LPHE-Modeling and Simulations, Faculty of Sciences, Mohammed V University in Rabat, Rabat, Morocco
2
Centre of Physics and Mathematics, CPM- Morocco, Mohammed V University in Rabat, Rabat, Morocco
Received:
2
August
2024
Accepted:
8
April
2025
Published online:
24
April
2025
This study focuses on analyzing the electronic, thermodynamic and magnetic properties of doped and co-doped 3D HfO2 materials using the Korringa–Kohn–Rostoker (KKR) Green's function method, combined with the coherent potential approximation (CPA) and the Generalized Gradient Approximation (GGA). Two types of impurities, chromium (Cr) and manganese (Mn), are examined. Density of states (DOS) calculations indicate that pure HfO2 is a semiconductor with a bandgap of 3.22 eV, while substituting Hf with Cr or Mn leads to metallic behavior. Initially, we discuss the equilibrium lattice parameter of HfO2. Subsequently, we study the band structure and DOS for both pure HfO2 and various dopant concentrations. The half-metallic (HM) character of the doped compounds is investigated, and the mechanism of exchange interaction is identified. In conclusion, by increasing the dopant and codopant concentrations, we successfully enhanced the Curie temperatures. These results are promising for spintronics applications, suggesting that doped HfO2 could be utilized in future spintronic devices.
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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.
