The room temperature PF values of FeRhCrSi and FeRhCrGe compounds are 2.3 μW/cm K² and 0.83 μW/m K², respectively. Besides, the conservative estimate of relaxation time speculated from the experimental conductivity value is 0.5 × 10⁻¹⁵ s. The large power factors (PFs) of the two investigated alloys are in contour with those of the previously reported Heusler compounds. The Debye temperatures of FeRhCrSi and FeRhCrGe alloys are predicted to be 438 K and 640 K, respectively, based on elastic and thermal studies. Their strength and stability with respect to external pressures are determined by simulated elastic constants. From the electronic structure simulations, both FeRhCrZ (Z = Si and Ge) alloys at their equilibrium lattice constants exhibit half-metallic ferromagnetism, which is established from the total magnetic moment of 3.00 μB, and that the spin moment of FeRhCrGe is close to the experimental value (2.90 μB). 8(c) that the maximum increase in PF can be achieved by p-type doping in the Fe-Ge alloy, but in the Fe-Si system, the same can be achieved when the n-type dopants are added in the whole range of chemical potential.Ĭomputer simulations within the framework of density functional theory are performed to study the electronic, dynamic, elastic, magnetic, and thermoelectric properties of a newly synthesized FeRhCrGe alloy and a theoretically predicted FeRhCrSi alloy. Similarly, in FeRhCrGe, this value reaches a maximum of 16 μV/K through 0 in both sides of the doping region at 700 K. 8(a), the variation of S in FeRhCrSi with respect to chemical potential at different temperatures in the p-type doping region reaches a maximum of 16 μV/K, and in n-type region, it goes on increasing in magnitude to a maximum of −23 μV/K at 700 K. Remarkably, we observe that FeRhCrSi displays a high PF of 22.0 μW/cm K 2 (at 800 K), which is equal to that of the experimentally reported value of FeNbSb (22.7 μW/cm K 2 at 700 K). Despite these small values, the PF's are quite comparable and competitive enough with the existing conventional thermoelectric materials like CoTiSb (23.2 μW/cm K 2 at 1100 K 70,71 ) and FeMnTiSb (10.6 μW/cm K 2 at 300 K 72 ) The thermopower of FeRhCrZ seems to be increasing with respect to temperature, and we can propose that further experiments can be augmented for their possible thermoelectric applications at higher temperatures. The optimum figure of merit \zt\ is $\sim1$ for RhTiBi suggesting it as a promising candidate for thermoelectric applications while RhTiP, RhTiAs, and RhTiSb with optimum \zt \ values between 0.38 to 0.67 are possible candidates for use in thermoelectric devices. The calculated values of power factor with $p$-type doping are comparable to some of the reported half-Heusler materials. While considering thermoelectricity, we found that $p$-type doping is more favorable in improving the thermoelectric properties. Our calculations suggest these materials to have high absorption coefficient and optical conductivity in the ultraviolet as well as visible region. The alloys are found to be semiconducting with indirect band gaps ranging from 0.94 to 1.01 eV. RhTiP is ductile in nature, while others are brittle. The absence of imaginary frequencies in the phonon dispersion curve for these system verifies that they are structurally stable. These outcomes will improve the integration of Fe-based half-Heusler alloys in spintronic devices.On the basis of density functional theory and semi-classical Boltzmann theory, we have investigated the structural, elastic, electronic, optical and thermoelectric properties of 18-valence electron count rhodium based half-Heusler alloys focusing on RhTiP, RhTiAs, RhTiSb, and RhTiBi. Average sound velocity V m, Debye temperature Ɵ D, and heat capacity C V were predicted under pressure. Under pressure, FeCrSe becomes brittle above 10 GPa pressure. The elastic properties were scrutinized, and it was found that, at 0 GPa pressure, FeCrTe is ductile, and FeCrSe is brittle. FeCrTe alloy changes from metallic to half-metallic above 30 GPa pressure using GGA + U. The FeCrTe and FeCrSe alloys showed a half-metallic character with a band gap of 0.68 and 0.58 eV at 0 GPa pressure, respectively, and magnetic moments of 2.01 μ B for both alloys, using generalized gradient approximation (GGA) approximation. Formation energy, cohesive energy, elastic constants, and phonon dispersion confirmed that both compounds are thermodynamically and mechanically stable. The ground-state lattice constants for FeCrTe and FeCrSe alloys are 5.93 and 5.57 Å, respectively, consistent with available theoretical results. To understand this phenomenon better, we systematically studied the half-metallic nature, magnetism, phonon, and thermomechanical properties of FeCrTe and FeCrSe Heusler alloys under high pressure using ab initio calculations based on density functional theory. The half-metallicity of Heusler alloys is quite sensitive to high pressure and disorder.