Abstract
The electronic and magnetic properties of Mn2ZnSi(1−x)Gex (x = 0.0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1.0) inverse Heusler alloys and Mn2ZnSi/Mn2ZnGe 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.
Highlights
Half-metals (HMs) are a type of materials where we observe a metallic nature for one kind of electron spin and a semiconducting gap at the Fermi energy level (EF) for the other electron spin, having 100% spin-polarized electrons at EF
The basis set was expanded in terms of plane waves in PW-PP, whereas in the full potential-linearized augmented plane-wave (FP-LAPW) method, space was divided into non-overlapping muffin-tin (MT) spheres centred on the atomic sites and in an interstitial region (IR)
We have investigated the ground state electronic and magnetic properties of Mn2ZnSi(1Àx)Gex (x 1⁄4 0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1.0) Heusler alloys and Mn2ZnSi/Mn2ZnGe superlattice using density functional theory (DFT)-based PW-PP and FP-LAPW methods
Summary
The Mn-based Heusler alloys in cubic and tetragonal phases have gained much interest among the Heusler alloys in the eld of shape memory,[17] giant topological Hall effect,[18] spin-transfer torque,[19] and large exchange bias[20,21] owing to their stable halfmetallicity with 100% polarization at EF and high Tc with ferri/ ferro-magnetism.[22,23,24,25,26] A compensating ferrimagnetic order of. The half-metallicity and the Slater–Pauling rule in the superlattice of two Heusler alloys remained unaffected by the crystal directions, as shown by Azadani et al along [001], [110], and [111] direction with various thickness.[37] they have reported the presence of induced uniaxial magnetocrystalline anisotropy in the superlattice, which is prohibited in L21 and C1b structure of Heusler alloys due to their symmetry These superlattices are reported to be efficient in reducing the thermal conductivity (k) in the thermoelectric materials by reducing the phonon contribution to k, which is achieved by the additional photon scattering at the interface of the superlattice.[38]
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