Abstract
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•Based on DFT calculations, the XFeGe (X = Co, Cr, Ni) half Heusler alloys were investigated.•Half metallic behavior is explained via spin polarization results.•Magnetic and electronic properties for the XFeGe (X = Co, Cr, Ni) were studied.•The calculated elastic constants for the three compounds verified the mechanical stability criteria for cubic systems.
The structural, electronic, magnetic and thermodynamic properties of XFeGe (X = Co, Cr, Ni) half Heusler compounds are studied using first-principles calculation within density functional theory in five different atomic configurations. For each configuration, their optimized lattice constants are determined. It showed that the configuration of type 3 is energetically the most stable. From the spin-polarized band structure and density of states, it is found that CoFeGe alloy exhibits a half-metallic character with integer magnetic moments of 3.00μBper formula unit at their equilibrium volume, whereas NiFeGe and CrFeGe exhibit a metallic character. These results indicate that the magnetic moment mainly originates from the Fe atoms. The calculated equilibrium volume for the three compounds CoFeGe, CrFeGe, and NiFeGe at various temperatures is predicted. The heat capacity at constant volumeCVhas been calculated as a function of temperature and pressure. Additionally, the calculated elastic constants for the three compounds confirm the mechanical stability criteria for cubic systems.