Elastic, Half-Metallicity, Thermodynamic, and Transport Properties of Ru2VGe and Ru2VSb Full-Heusler Compounds: a First-Principle Study

The aim of this work is the study of the magnetic, elastic, thermic, and thermoelectric properties of the ternary full-Heusler alloys Ru(2)VZ (Z = Ge and Sb) in L2(1)structure, using an ab initio calculation within the linearized augmented plane wave method with a full potential (FP-LAPW) based on the density functional theory (DFT). We computed these properties within the general gradient approximation (GGA). The structural parameters obtained are in favorable agreement with respect to the theoretical values found in the literature. The electronic properties studied have shown that the compounds have a half-metallic behavior. We have also computed the mechanical properties where we found that these full-Heusler compounds are mechanically stable. Furthermore, we have studied the thermal properties by the quasi-harmonic Debye model incorporated in the GIBBS code, which takes into account the lattice vibrations, pressure, and temperature effects on structural parameters. The thermoelectric properties were computed as a function of chemical potential at 300, 600, and 900 K. To our knowledge, the thermodynamic and thermoelectric characteristics have not yet been measured or calculated; hence, our results serve as a prediction for future study. Our obtained results for these quantities make these compounds attractive candidates for materials used in spintronic devices.