First-Principles Calculations to Investigate Electronic and Magnetic Behaviors of Zr and Nb Transition Metals Doped Zinc-Blende MgSe Compound

The electronic and magnetic features are investigated for doped diluted magnetic semiconductor, specifically magnesium selenide (MgSe). The semiconductor is doped with a single impurity of either zirconium (Zr) or niobium (Nb). To conduct this investigation, a combination of the Korringa-Kohn-Rostoker coherent potential approximation, generalized gradient approximation (GGA) first-principles calculation, and the parametrization method of Pedrew Burke and Ernzerhof (PBE) is used. Our results show that the incorporation of Zr and Nb into the host composite makes a significant contribution to the total magnetic moment of the doped system. The total magnetic moment for \(Mg_{1-x}D_{x}Se\) $M{g}_{1-x}{D}_{x}Se$ (D= Nb,Zr) is \(-\) $-$ 0.58 \(\mu _{B}\) ${\mu }_B$ and \(-\) $-$ 0.38 \(\mu _{B}\) ${\mu }_B$ for Nb and Zr, respectively, induced by the polarization of the spin at Fermi level ( \(E_{F}\) $E_F$ ). Moreover, the ferromagnetic state is stable due to the double exchange mechanism and exhibits a remarkable Curie temperature (Tc) with maximum values of 940 K and 619 K for 2% concentration of Nb and 20% of Zr, respectively. This result leads to interesting magnetic behavior. On the other hand, the double exchange, responsible for short-range interactions mediated by Selenium atoms, arises from the occurrence of p-d orbital hybridization. As a consequence, doping MgSe with Zr and Nb transition metals opens the door to explore and develop new devices in spintronic areas, under room temperature.