Study of half metallicity, structural and mechanical properties in inverse Heusler alloy Mn(2)ZnSi((1−x))Ge(x) and a superlattice

The electronic and magnetic properties of Mn(2)ZnSi((1−x))Ge(x) (x = 0.0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1.0) inverse Heusler alloys and Mn(2)ZnSi/Mn(2)ZnGe superlattice have been investigated using first-principles calculations. All these alloys are stable in the fcc magnetic phase and satisfies the mechanical and thermal stability conditions as determined from the elastic constants and negative formation energy. The spin-polarized electronic band structures and the density of states indicate half-metallicity with 100% spin polarization at the Fermi energy level for x = 0.0, 0.125, 0.25, 0.50, and 1.0, with the integral values of the total magnetic moments per formula unit at their equilibrium lattice constants, following the Slater–Pauling rule. The electronic properties and the magnetic moments are mostly contributed by two Mn atoms and are coupled anti-parallel to each other, making them ferrimagnetic in nature. The presence of the half-metallic bandgap with an antiparallel alignment of Mn atoms makes these Heusler alloys a potential candidate for spintronic applications.