An ab initio and Monte Carlo study of 3d transition metal-substituted MgBr2: a spintronics perspective

Alkaline earth halides garnered interest in spintronics research due to their longer spin relaxation time. Employing first principles calculations, 3d transition metal (TM)-substituted magnesium bromide (MgBr 2 ) monolayers have been reported for the first time for potential spintronics applicability. Among these systems, Cr-, Cu- and Fe-substituted MgBr 2 monolayers showed half-metallicity that can be used in ultra-fast spintronics because of high spin polarization. Bipolar magnetic semiconducting (BMS) nature was observed in Mn-substituted monolayer that enables spin control and manipulation by external bias voltage. The formation energy of TM dopants under Br-rich condition showed the feasibility of TM substitution. The half-metallic TM-substituted systems showed a large spin channel gap which inhibits spin leakage. The spin flip gap in BMS monolayer was feasible for practical device operation. Additionally, significant magnetic anisotropy energy per dopant has been observed with a ferromagnetic coupling in Cr-, Cu- and Fe-substituted systems, while antiferromagnetic coupling was shown by Mn- and V-substituted monolayers. Monte Carlo (MC) simulation revealed a near room temperature magnetic phase transition temperature. Robustness of the half-metallicity and BMS spin flip gap was ascertained with strain-mediated density of states which is of importance while fabrication upon a lattice mismatch between substrate. The magnetic transition temperature tuned by applied either compressive or tensile strain is also performed. Hence, electronic and magnetic studies revealed 3d TM element-substituted monolayer MgBr 2 to be a potential system in spintronics applications. Graphical Abstract