Analysis of the Electronic, Magnetic, Elasto‐Mechanical, Thermoelectric, and Thermodynamic Potential of Ruthenium‐Based Full Heusler Alloys Ru2MnX (X = V and Nb)

In the search for new and novel materials for various thermo‐physical applications, we have reported the magnetic, electronic, mechanical, thermal, and thermoelectric transport properties of two full Heusler alloys (HAs), Ru2MnV and Ru2MnNb. In order to obtain a stable structure, volume optimization was carried out in the Fm‐3m (225) and F43‐m (216) space groups. The Fm‐3m space group was found to be a stable phase for both alloys. Electronic results show the metallic nature of these alloys. Ferromagnetic moments of 4.06 and 4.18 μB were obtained for Ru2MnV and Ru2MnNb, respectively. Mechanical results show a brittle nature for Ru2MnV and a ductile nature for Ru2MnNb with a high melting temperature for Ru2MnV. Thermoelectric properties such as figure of merit along with Seebeck coefficient, electrical conductivity, power factor, and thermal conductivity have also been calculated. Furthermore, the thermodynamic results of the studied materials have also been evaluated to understand the nature of various thermodynamic parameters with respect to temperature and pressure. The representation of the density of states for Ru2MnV, presenting metallic nature in both spin channels. The asymmetrical nature of the total density of states (TDOS) serves as an indicator of the material's magnetic features. The asymmetry in the TDOS suggests a magnetic nature inherent to the compound.