To examine the structural, optoelectronic, thermodynamic, and thermoelectric properties of KBaTh (Th = Sb, Bi) half-Heuslers, we used the full potential, linearized augmented plane wave (FP_LAPW) approach as in the Wien2K simulator. Generalized gradient approximation (GGA), technique, was used for the structural optimization. Mechanical stability and ductility were inherent characteristics of the studied KBaTh (Th = Sb, Bi). Having band gaps of 1.31 eV and 1.20 eV for the KBaTh (Th = Sb, Bi) compounds, they have a semiconducting character. The KBaTh (Th = Sb, Bi) compounds are suggested for use in optoelectronic devices based on studies of their optical characteristics. Thermoelectric properties were investigated using the Boltzmann transport provided by the BoltzTraP software. Since the acquired figures of merit (ZT) values for the KBaTh (Th = Sb, Bi) compounds are all almost equal to one at room temperature, this demonstrates that these substances can be used in thermoelectric devices. Additionally, we used the Slack method to determine the lattice thermal conductivity of KBaTh (Th = Sb, Bi). Our research shows that the half-Heusler compounds under investigation increase actuator response time and hence can be considered as good materials for actuators.

The Density Functional Theory (DFT) with an approximation of generalised gradient is used for the study of elastic, thermodynamic and transport properties and for that of structural stability of ternary Half-Heuslers compounds X(X=Co, Rh and Ir)MnAs. This first predictive study of this compounds determines the mechanical properties such that the compression, shearing, Young modulla and Poisson coefficient without omitting the checking parameters of the nature of these compounds such that hardness, Zener anisotropic facto rand Cauchy pressure. The Pugh ratio and Poisson coefficient have allowed the identification of ductile nature of these compounds. The speed of sound and Debye temperature of these compounds has also been estimated from the elastic constants. The thermodynamic properties have been calculated as well for a pressure interval from zero to 25 GPa. The effect of chemical potential variation on Seebeck coefficient, electric, thermal and electronic conductivities, the power and merit factors have also been studied for different temperatures (300, 600, 900°K), so that these alloys can be better potential candidates for thermoelectric applications.

In this study, we employed density functional theory (DFT) to explore the full-Heusler alloy Co₂MnGa, focusing on its structural, electronic, magnetic, mechanical, and thermoelectric properties. Using the full-potential linearized augmented plane wave (FP-LAPW) method with the WIEN2K code and generalized gradient approximation (GGA), we achieved a detailed understanding of Co₂MnGa. The calculated equilibrium structural parameters including the lattice constant and bulk modulus are in excellent agreement with existing theoretical and experimental data, validating the computational methods used. Electronic structure calculations reveal metallic behavior in the majority spin states and a narrow band gap in the minority spin states, confirming its semi-metallic nature. The alloy exhibits a Seebeck coefficient of 30 µV/K at 300 K and a peak power factor of 0.8 mW/m K² at 900 K, indicating its potential for thermoelectric applications. The spin-wave stiffness constant (D) is 2.796 meV Ų, and the Curie temperature (T_C) is 776.928 K, suggesting strong ferromagnetic characteristics. Mechanical properties, including elastic constants, bulk modulus, and Young’s modulus, show that Co₂MnGa maintains stability under various pressures and exhibits anisotropic behavior with a Zener anisotropy factor greater than 1. These results highlight that Co₂MnGa is a promising alloy for applications in thermoelectric devices and magnetic materials, offering a strong foundation for future experimental and applied research.

In this study, we employed the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method, as implemented in Wien2k, to perform a comprehensive investigation of the structural, electronic, and thermoelectric properties of RuAsNb. The electronic band structure was calculated using the TB-mBJ exchange-correlation potential, resulting in an energy gap that is in close agreement with the available experimental data. Furthermore, our analysis revealed favorable optical properties, highlighting the material’s potential for applications across the infrared, visible, and ultraviolet regions of the electromagnetic spectrum. We also evaluated the thermoelectric performance of RuAsNb by analyzing key parameters, including the Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor. The results indicate that holes are the dominant charge carriers, confirming the p-type semiconducting nature of RuAsNb. In addition, the effect of chemical potential variations on these thermoelectric properties was examined, providing valuable insights into their temperature-dependent behavior. To ensure the robustness of our findings, a comparative study using different exchange–correlation potentials was conducted, which further validated the consistency of the results. The promising thermoelectric performance of RuAsNb suggests its suitability as a potential candidate for next-generation energy conversion devices and photovoltaic applications. Moreover, the estimation of the lattice thermal conductivity using the Slack model reinforces the reliability of our predictions and provides valuable insights for future research. Overall, this work contributes to a deeper understanding of the potential of RuAsNb in advanced energy materials.