Half-Heusler (hH) alloys are an intriguing class of materials with significant potential for applications in spintronics, thermoelectrics, optoelectronics, and magnetoelectronics due to their unique adjustable properties. In this work, we have investigated the structural, thermodynamic, mechanical, and electronic properties of RuVZ (Z: As, Bi, Sb) half-Heusler materials using the density functional theory (DFT) as implemented in the quantum espresso computational suite. The structural, thermodynamic, and mechanical properties were also predicted using the linear response density functional perturbation theory. We observed that the hH alloys are non-magnetic semiconductors and have an indirect narrow band gap. The band gap values and lattice constants for RuVSb and RuVAs cubic crystals are consistent with published reports. RuVBi has a lattice constant of 6.18  and a band gap of 0.16 eV.  The elastic parameter results obtained satisfy Born's stability requirements, suggesting mechanical stability of the hH materials. All three alloys are found to be ductile. The RuVZ alloys obey the Dulong-Petit law at heat capacity of 74.7, 74.5, and 74.3 J mol-1K-1 and temperatures of 556, 754, and 775 K, respectively. The Debye temperature of 353.75K suggests that the RuVAs alloy is the hardest, with a significant Debye sound velocity (2997.12 m/s) and will have high thermal conductivity.

Semiconducting materials have played an important role in modern technological age. Group III-V materials have attracted much attention in electronic industry due to their structural, mechanical, electronic and thermodynamic properties predicted by calculations. This paper simulated the effect of pressure within the range of 0-100 GPa on the elastic constants and other related parameters, such as Young's, bulk and shear moduli, Pugh ratio, Poisson ratio, anisotropy factor, degree of anisotropy and Kleinman parameter for gallium arsenide (GaAs), indium arsenide (InAs) and aluminum arsenide (AlAs) materials, using the Tersoff classical potential within ATK-force field. Results showed that, increase in pressure enhanced the ductility of GaAs and InAs within the entire pressure domain, and between 10-40 GPa for AlAs material. AlAs was found to be brittle under 50-90 GPa, and unstable at 100 GPa. This may be due to occurrence of phase transition at these pressures. The obtained results at zero pressure are consistent with available experimental and theoretical data in literature.