Insight into half-metallicity, spin-polarization and mechanical properties of L21 structured MnY2Z (Z= Al, Si, Ga, Ge, Sn, Sb) Heusler alloys

Highlights: • 100% spin-polarized materials important for the application in spintronics. • Ferromagnetic interactions of magnetism. • Mechanically stable and purely ductile in nature. We have investigated electronic structure, magnetism and mechanical properties of L2₁ structured Heusler alloys within the framework of First-principles method. Highly spin-polarized calculations are used to analyze the structural phase stability, magnetism, mechanical behavior of MnY₂Z alloys. Present work aims to investigate their ferromagnetism and extent of spin-polarization at the Fermi level. Ground state properties reveal lowest energy and optimized lattice parameters in Fm-3m stable phase structure. The electronic structure descript half-metallic character having 100% spin-polarization and localized Mn magnetic moments. The study of bonding characteristics reveals the existence of ionic as well as covalent nature of bonding. The significant elastic properties, like bulk modulus, shear modulus, Young's modulus and the Poisson's ratio are determined by applying the Voigt-Reuss-Hill (VRH) approximation. Elastic constants are used to check their mechanical stability and nature of bonding in polycrystalline phase where the analysis of Pugh's ratio shows the ductile and anisotropic nature.