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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. [ABSTRACT FROM AUTHOR]

• Quantum mechanical modeling using WIEN2K code. • Predicted various thermodynamic variables under high temperature and pressure. • Structure optimization of BeX (X=Ag, Au) intermetallics in Pm-3m structure. • Predicted elastic and mechanical properties. • Anharmonicity in the crystal reported. The present work reports thermodynamics of BeX(X = Ag, Au) intermetallics in terms of their unit cell volume, bulk moduli, molar heat capacity at constant volume, Gruneisen parameter, thermal expansion coefficient and Debye temperature using a computational quantum mechanical modeling in the frame work of Density-functional theory (DFT). The thermodynamic parameters were studied under temperature range of 0–1200 K and pressure range of 0–40 GPa. The molar heat capacity at constant volume for the considered intermetallics followed Debye T3 law and Dulong-Petit limit was achieved at certain temperature. Further, to understand the highest modes of vibrations in the materials, Debye temperatures for BeAg and BeAu were estimated as 430 K and 335 K, respectively at 0 K and 0 GPa. Furthermore, the thermal expansion coefficient described the dependence of expansion and contraction of the materials on changing temperature, depicting the strength of atomic bonding. Its high value indicated weak atomic bonding, which led to the low melting temperature in the solids. [ABSTRACT FROM AUTHOR]

In this study, we employed density functional theory coupled with the full-potential linearized augmented plane-wave method (FP-LAPW) to investigate the structural, electronic, and magnetic properties of the Ti 2 FeAs alloy adopting the Hg 2 CuTi-type structure. Our findings demonstrate that all the examined structures exhibit ferromagnetic (FM) behaviour. By conducting electronic band structure calculations, we observed an energy gap of 0.739 eV for Ti 2 FeAs in the spin-down state and metallic intersections at the Fermi level in the spin-up state. These results suggest the half-metallic (HM) nature of Ti 2 FeAs, where the Ti-d and Fe-d electronic states play a significant role near the Fermi level. Additionally, the obtained total magnetic moments are consistent with the Slater-Pauling rule ( M tot = Z tot - 18), indicating 100% spin polarization for these compounds. To explore their optical properties, we employed the dielectric function to compute various optical parameters, including absorption spectra, energy-loss spectra, refractive index, reflectivity, and conductivity. Furthermore, various thermodynamic parameters were evaluated at different temperatures and pressures. The results obtained from the elastic parameters reveal the anisotropic and ductile nature of the Ti 2 FeAs compound. These findings suggest that Ti 2 FeAs has potential applications in temperature-tolerant devices and optoelectronic devices as a UV absorber., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)