Unlocking the potential of FeNbGe Half Heusler: stability, electronic, magnetic and thermodynamic properties

Abstract In this paper, we investigate the electronic, magnetic, mechanical, dynamical, and thermodynamical properties of novel FeNbGe half Heusler alloy by first principle calculations. The alloy’s thermodynamic and dynamic stability were verified, and it was found feasible to synthesize experimentally. The calculated elastic constants prove the mechanical stability of the material. The malleable and ductile nature of the material was confirmed through Pugh’s and Poisson’s ratios. The electronic properties were calculated using the GGA and TB-mBJ exchange-correlation potentials. The band structure in the spin-down channel reflects metallic behaviour. In contrast, the spin-up channel shows non-metallic behaviour, which infers the half-metallic property of our half-Heusler alloy, which is a desirable property for spintronic materials. The alloy displayed an indirect band gap of 1.06 eV from GGA and 1.15 eV from TB-mBJ functionals. The Heusler alloy under study with 17 valence electrons, was found to be a Ferromagnetic alloy with a total magnetic moment of −1 μ B . The half-metallicity retaining property was studied by imposing expansive volumetric strain. The small band gap, half-metallic property, and the ferromagnetic nature of our material suggest that it can be a suitable material for spintronics applications.