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The structural, electronic, elastic and mechanical properties of ZrNiPb half-Heusler alloy under pressure ranging from 0 to 25 GPa have been studied using the density functional theory within the generalized gradient approximation (GGA). The results of ambient condition were in good agreement with the available theoretical and experimental data. Our electronic structure and density of state results show that ZrNiPb is an indirect bandgap semiconductor half-Heusler alloy with a narrow energy gap of 0.375 eV. Based on the calculated elastic constants (C[Formula: see text], C[Formula: see text] and C[Formula: see text]), Young’s modulus (E), Poisson’s ratio ([Formula: see text]), Shear modulus (G), Zener anisotropy factor (A) and brittle-ductile behaviors under pressure have been discussed. The calculated Poisson’s ratio shows that ZrNiPb undergoes a relatively small volume change during uniaxial deformation. We show that the chemical bonds in ZrNiPb are stronger due to the high value of C[Formula: see text].

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Ab-initio calculations are performed to examine the structural, mechanical, electronic, magnetic and thermodynamic properties of the half-Heusler ternary alloys XCrSb (X = H f , Ti, Zr). In this study, the spin-polarized density functional theory (DFT) method that is spin-polarized with generalised gradient approximation (GGA) are used to perform ab-initio calculations to investigate the physical properties of a novel half-Heusler ternary alloys XCrSb (X = H f , Ti, Zr). It was confirmed that the alloys are stable mechanically and exhibit ferromagnetic states (FM). The study reveals that the alloys portray half-metallic character with narrow energy gaps. And it also shows that they have a total magnetic moment of approximately 3ub. From the formation energy calculation, it shows that the alloys can be synthesized experimentally. Also, it was observed that they are mechanically stable. The heat capacities and Debye temperatures were also computed and they show high thermodynamic stability.