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Structural, electronic, optical and thermoelectric response of the cubic RhTiSb compound is reported using TB-mBJ potential. The calculated results for the band structure and DOS confirm that the RhTiSb is a nonmagnetic (NM) semiconductor with an indirect bandgap of 0.71 eV. The main optical parameters such as dielectric function, absorption coefficient, refractive index and optical reflectivity were estimated for emission upto 14 eV. The RhTiSb half-Heusler exhibits a maximum absorption in the visible and ultraviolet region. By using the Boltzmann transport equations as incorporated in BoltzTraP code, the thermoelectric characteristics were calculated. The main properties which describe the aptitude of material in thermoelectric environment such as Seebeck coefficient and figure of merit were calculated. The high values of figure-of-merit (ZT$>$ 0.7) were observed in large range of temperature indicating that RhTiSb have a good thermoelectric performance.

In this work, the structural, electronic, mechanical, optical, thermophysical and phonon properties of TaFeSb are investigated using density functional theory in stable cubic state. On the basis of elastic properties reported, it is confirmed that this compound shows hardness (due to high bulk modulus), is ductile and has anisotropic nature. The band structure and density of states calculations of TaFeSb exhibit semiconducting nature. Various optical properties viz. high absorption and low reflectivity are calculated, which confirm its applications in optoelectronics. The thermophysical properties of TaFeSb at high temperatures and high pressures are studied for the first time, which can pave new directions to thermoelectric applications at high temperatures and high pressures. It is found that TaFeSb follows Debye T³ law and Dulong–Petit limit at elevated temperatures and pressures. Moreover, we have done detailed analysis on phonon dispersion relation, density of phonon states and thermal properties of TaFeSb, which would help in heat dissipation in computer chips and thermoelectric devices.

Based on density functional theory (DFT), the structural and physical properties of NaCaZ (Z$=$N, P, As) half-Heusler (HH) semiconductor materials have been studied under pressure up to 20GPa. The ground state results show that the NaCaZ are chemically stable in $\alpha$-phase structure and exhibit semiconducting behavior with an indirect bandgap. The optical parameters like the real and imaginary components of complex dielectric function, the absorption coefficient and refractive index are investigated and discussed. The obtained results show that NaCaZ have low value of reflectivity and high absorption coefficient in low ultraviolet and visible regions and exhibit small changes under pressure. Pressure-based elastic constants and their derivative parameters show that NaCaZ are mechanically stable and have brittle nature. Above 10GPa, NaCaP and NaCaAs have ductile nature. The phonon dispersions calculations with pressure show that NaCaN and NaCaP are dynamically stable, in contrast, NaCaAs is dynamically unstable at ambient pressure. Above 10GPa, the studied compounds are dynamically stable. The mechanically, dynamically stable with low reflectivity and high absorption coefficient in the low ultraviolet and visible regions make these materials more promising as absorbers of solar cells, optoelectronic and 2D applications.

In this paper, we report the optoelectronic, thermoelectric properties and dynamic stability under the pressure of LiGaC half-Heusler within the Density Functional Theory (DFT) and semi-classical Boltzmann Transport Theory (BTT). The obtained results of the ground state show that the compound is structural, chemical, mechanical and dynamically stable in type I structure and maintains its stability under pressure. The obtained electronic properties reveal that the compound has a semiconducting nature with an indirect bandgap and the bandgap values slightly increase with pressure increase. The optical properties such as real and imaginary parts of dielectric function, refractive index and extinction coefficient, reflectivity and absorption coefficient and optical conductivity are calculated and discussed. The highest peaks of reflectivity and absorption coefficient are found in the ultra-violet (UV) region, suggesting that the compound LiGaC has a high potential for use in UV optoelectronic applications. The thermoelectric properties are also calculated in the temperature range from 300K to 900K and pressure range from 0GPa to 40GPa. At 300K and for all pressures selected, the maximum value of figure of merit is close to unity. Finally, we could make our conclusion that LiGaC is well suitable for multiple optical and thermoelectric applications.

Density functional theory with pesudo potential approximation is used to study XBaB ($X=\mathrm{\text{Li}}$, Na, K) half-Heusler compounds structural, magnetic and electrical property using Quantum espresso code and thermoelectric properties were studied using BoltzTrap code. Total energy calculations were carried out in the $\alpha$, $\beta$ and $\gamma$ phases of XBaB compounds in ${C1}_b$ type structure. The compounds were stable in $\alpha$-phase and hence further calculations were focused only on $\alpha$ phase. From the spin polarization calculations, magnetic state was stable than nonmagnetic state and exhibits ferromagnetism at the equilibrium lattice constant with an integer magnetic moment of 2 ${\mu }_B$. From the band structure calculations and through density of states, all the three compounds exhibit half-metallicity with 100% spin polarization by showing semi-conductivity for majority spin and metallicity for minority spin. In addition, thermoelectric properties were investigated for all three compounds. LiBaB is found to have high Seebeck coefficient of 2462$\mu$VK${}^{-1}$ and ZT value of 1, compared to other compounds. These materials were found to have high ZT value and hence they can be used for thermoelectric applications.

The structural, electronic, elastic, thermodynamic and thermoelectric properties of RhTaZ (Z = Si, Ge and Sn) half-Heusler materials have been studied using density functional theory. We have found that the compounds studied can be experimentally synthesized. Also, RhTaZ (Z = Si, Ge and Sn) alloys exhibit a semiconductor behavior following the Slater–Pauling rule. The elastic properties calculated confirm that our compounds are mechanically stable. Using Debye’s quasi-harmonic model, the thermodynamic properties of these half-Heusler alloys were investigated. For the study of thermoelectric properties, the semi-classical Boltzmann theory, as implemented in the BoltzTraP code, has been used. The high values obtained from the figure of merit for RhTaZ (Z = Si, Ge and Sn) compounds suggest that they are promising candidates for thermoelectric applications at low and high temperatures.

This research paper explores the structural, electronic, magnetic, elastic, dynamic, and thermoelectric properties of sp-based half-Heusler (HH) RbBaX ($X=\mathrm{\text{Si}}$ and Ge) compounds using density functional theory (DFT) and the full-potential linearized augmented plane wave (FP-LAPW) method within the WIEN2k software package. We evaluate the exchange correlation potential using two different approaches: The generalized gradient approximation (GGA) and the modified Becke–Johnson approach. We observe that RbBaX ($X=\mathrm{\text{Si}}$ and Ge) adopts a ferromagnetic configuration based on the analysis of total energy against volume. We establish that these alloys possess a genuine half-metallic character because of the full spin polarization observed at the Fermi level in their electronic spectrum. Both compounds under investigation have a total magnetic moment of 1.00$\mu$B, in agreement with the Slater–Pauling principle. The Born stability criteria for cubic structures and phonon dispersion patterns confirm the mechanical and dynamic stability of RbBaX ($X=\mathrm{\text{Si}}$ and Ge) alloys. The thermoelectric properties reveal a p-type semiconductor nature, characterized by significant positive Seebeck values. The thermoelectric figure of merit (ZT) calculated for both alloys at 300K approaches unity, highlighting their remarkable thermoelectric efficiency.

In the present work we have performed self-consistent ab-initio calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k code to study the structural, electronic, magnetic, thermodynamic and thermoelectric properties of the half-heusler compound CrYSn ($\mathrm{\text{Y}}=\mathrm{\text{Ca}}$, Sr) using generalized gradient approximation (GGA) described by Perdew–Burke–Ernzerhof (PBE), GGA+U and the modified Beck–Johnson correction (mBJ), the obtained results show that the compound is stable in the ferromagnetic state (FM) in $\alpha$ phase on one hand and has a half-metallic character (metallic nature in spin up channel and semiconductor one in spin down channel with an indirect gap) on the other hand thus, the compound is a good candidate for spintronic applications, moreover it shows a very interesting thermoelectric predisposition in the minority spin or spin down channel at room temperature consisting of a very high Seebeck coefficient, high electrical conductivity and figure of merit near unity for the two compounds. The thermodynamic properties of CrCaSn and CrSrSn compounds using Gibbs code are studied for the first time. This study showed that these compounds can be used in extreme thermodynamic conditions. Since no experimental data were reported until now concerning this compound, our theoretical predictions of electronic, thermodynamic and thermoelectric properties are likely to be experimentally verified.

Research Highlights

• •Electronic, magnetic, elastic and thermoelectric properties of RbCrC alloy are investigated.
• •Material is half-metallic, ductile and anisotropic in nature.
• •The total magnetic moment (3$\mu$B) obeys the Slater–Pauling rule.
• •The HM RbCrC compound is identified as potential candidate for spintronic applications.
• •ZT calculated values of 0.89 and 0.94 make RbCrC a promising thermoelectric material candidate for use in future devices.

The aim of this work is to investigate the half-metallicity behavior, elastic, thermodynamic and thermoelectric (TE) properties of the Heusler compound RbCrC using the generalized gradient approximation (GGA-PBE96) and the modified Becke–Johnson (mBJ) approach. The electronic band structures and density of states reveal that RbCrC is a half-metallic ferromagnet (HMF). The calculated total magnetic moment of 3$\mu$B follows the Slater–Pauling rule ($M_{\mathrm{\text{tot}}}=Z_{\mathrm{\text{tot}}}-8$). The half-metallicity character can be maintained in the 5.4–7.4 Å lattice constants range and the 0.8–1.2 $c$/$a$ ratio range. Existence of half-metallic ferromagnetism in RbCrC makes it a promising material for practical applications in the spintronic field. Also, the RbCrC exhibits a ductile and anisotropic behavior. The quasi-harmonic Debye model (QHDM) is used to calculate the thermodynamic properties. The BoltzTraP code which is based on semi-classical Boltzmann theory (SCBT) is applied for calculating TE properties. According to the obtained figure of merit values (ZT between 0.89 and 0.94 from 50 K to 800 K), the RbCrC alloy remains a good candidate for thermoelectric applications.

The full-potential linearized augmented plane waves (FP-LAPW) method, within the density functional theory (DFT), has been used to investigate the structural and elastic properties of KRbAs, KNaAs and NaRbAs. The obtained results, utilizing the generalized gradient approximation (GGA), revealed that all compounds prefer their type-I structure ferromagnetic (FM) phase. However, only two among them, KRbAs and KNaAs, exhibit a mechanical stability thus the electronic and magnetic properties have been calculated for both compounds. In the electronic properties, we found that both compounds show a half-metallic character with direct gaps of 1.114eV and 1.514eV, in the spin-up channel, for KNaAs and KRbAs, respectively. Thus, they may be potential candidates for spin injection in the field of spintronic applications. Moreover, their integer calculated total magnetic moment of $1{\mu }_B$ agrees with the Slater–Pauling rule.

In this paper, structural, elastic, electronic and magnetic properties of half-Heusler XSrC ($\mathrm{\text{X}}=\mathrm{\text{Li}}$ and Na) compounds have been investigated utilizing full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). For exchange-correlation potentials, the generalized gradient approximation (GGA) has been used. The calculated cohesive and formation energy values showed that these compounds can be experimentally synthesized. The elastic properties were analyzed in detail and reveal that LiSrC and NaSrC compounds are mechanically stable. The spin-polarized band structure and density of states illustrate that LisrC and NaSrC alloys have a half metallic character. The total magnetic moment is 1$\mu \mathrm{\text{B}}$ per formula unit that confirms the half metallic behavior and follows the Slater-Pauling rule $M_T=(8-Z_{\mathrm{\text{tot}}}){\mu }_B$. For half-Heusler XSrC ($\mathrm{\text{X}}=\mathrm{\text{Li}}$ and Na) compounds, there are no available experimental or theoretical studies, our calculations are considered as first predictions.