Electronic, thermodynamic, and magnetic properties of Cr and Mn (co)-doped cubic HfO2 for spintronics applications

O. El Gardy, T. El-Achari (), L. B. Drissi (), O. El Fatni and Rachid Ahl Laamara
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O. El Gardy: Mohammed V University in Rabat
T. El-Achari: Mohammed V University in Rabat
L. B. Drissi: Mohammed V University in Rabat
O. El Fatni: Mohammed V University in Rabat
Rachid Ahl Laamara: Mohammed V University in Rabat

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 4, 1-11

Abstract: Abstract 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. Graphical abstract

Date: 2025
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DOI: 10.1140/epjb/s10051-025-00919-0

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