Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation

In search for novel magnetic materials, we discuss the computer estimation of structural, electronic, mechanical, thermodynamic and magnetic properties of yet-to-be synthesized but stable Fe2TaGe alloy. We make use of density functional theory and mechanical aspects for this resolution. The scrutiny of structural and mechanical stability outlines the L2(1) structure as the stable phase. Interestingly, while the Fe2TaX (X = Al,Ga,In) compounds are reported to be non-magnetic semiconductors, the Fe-Ge compound comes out to be a ferromagnetic half-metal. The computed electronic structure reveals a half-metallic gap E-HM = 0.05 eV for the PBE functional; while as for the mBJ potential, E-HM = 0.21 eV in spin-down channel. From the elastic studies, the present system falls out to be a ductile material along with a Debye temperature of 590.14 K. The magnetic evolution predicted from Slater-Pauling rule (Mt-24) manifests the total integral magnetic moment to be one Bohr magneton, and the same is reflected from ab-intio simulations. The predictions of thermodynamic and ground-state properties from extensive first-principles calculations could be useful for its future experimental realization with intriguing applications.