Investigation of spin polarized band structure, magnetism, and mechanical properties of new gapless Zr2NbX (X= Al, Ga, In) Heusler alloys

Abstract

Here we report the ground state properties of new functional materials using the density functional theory under the full-potential linearized augmented plane wave (FPLAPW) method viz., spin-polarized electronic structure, magnetism, band structure and mechanical properties of gapless Zr2NbX (X = Al, Ga, In) full-Heusler alloys. The structural properties define F-43 m as the stable phase with optimized lattice parameters as 6.80 Å, 6.74 Å and 6.90 Å, respectively. Spin polarized calculations defines the occurrence of band gaps in both spin channels and group them in a special class of gapless alloys. The magnetic behavior categorises them as fully compensated ferromagnets with total magnetic moment of 0.0 μB in according to the Slater-Pauling rule. The mechanical behavior of the alloys conveys them as ductile in nature with high anisotropy. The discussed properties may provide basis for the experimentalists to synthesise such functional materials and find their applications for future technologies.