Effect of (Zr, Ta) doping on electronic and magnetic properties of zinc-blende MgTe DMS compound: AB-initio approach

This study utilizes density functional theory (DFT) and the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) to explore the effects of zirconium (Zr) and tantalum (Ta) doping on the electronic and magnetic properties of zinc-blende MgTe. The electronic configurations of Mg1-x(TM)xTe (TM = Zr, Ta) were analyzed, revealing that Zr induces magnetic behavior with near-total spin polarization, while Ta doping leads to metallic behavior with partial polarization. The variations in magnetic moments are largely determined by impurity concentrations, with ferromagnetic stability in both systems driven by a double exchange interaction mechanism. Additionally, Curie temperatures exceeding room temperature were observed for specific doping concentrations. These results suggest significant potential for MgTe-based materials in spintronic applications. The findings further illustrate that Zr-doped alloys display half-metallicity, making them especially promising for future spintronics device development. KEY WORDS: DMS, KKR-CPA, Polarization, Metallic behavior, Curie temperature, Double exchange, Spintronic Bull. Chem. Soc. Ethiop. 2025, 39(1), 153-164. DOI: https://dx.doi.org/10.4314/bcse.v39i1.13