We report the results of the full-potential linearized augmented plane wave (FP-LAPW) calculations on the structural, elastic, optoelectronic and magnetic properties of CdHo$_2$S$_4$ spinel. Both the generalized gradient approximation (GGA) and Trans-Blaha modified Becke-Johnson potential (TB-mBJ) are used to model the exchange-correlation effects. The computed lattice parameter, internal coordinate and bulk modulus are in good agreement with the existing experimentaldata. According to the calculated elastic moduli, CdHo$_2$S$_4$ is mechanically stable with a ductile nature and a noticeableelastic anisotropy. The ferromagnetic phase of CdHo2S4 is energetically favourable compared to non-magnetic one, with ahigh magnetic moment of about 8.15 $\mu$B. The calculated band structure demonstrates that the title compound is a direct bandgap semiconductor. The TB-mBJ yields a band gap of $\sim$1.86 and $\sim$2.17 eV for the minority and majority spins, respectively.The calculated optical spectra reveal a strong response in the energy range between the visible light and the extreme UVregions.

In this study, the full potential linearized augmented plane wave method with the GGA approximation was employed to study the structural, elastic, electronic and thermal properties of the novel intermetallic REPt$_4$In$_4$ (RE$=$Eu,Gd, Tb, Dy, Ho) compounds. Our findings demonstrate that the equilibrium lattice parameters are in good agreement with the available experimental measurements. The elastic constants ($C_{\rm ij}$) were also calculated to understand the mechanical properties and structural stability of the compounds. Furthermore, the density of states and the charge density distributionsof the compounds were calculated to understand the nature of the bonding in the material. Our analysis of the calculated values of the Poisson’s ratio and the $B/G$ ratio shows their ductile structure. Additionally, the temperature-dependent thermodynamic parameters are computed by the quasi-harmonic Debye model in the range of 0–600 K, where the primitive cell volume and thermal expansion coefficients have been obtained successfully. Consequently, this study on the structural, elastic, bonding and thermal properties of REPt$_4$In$_4$ intermetallic compounds demonstrate that these compounds can be used as potential candidates in the domain of energy storage and electronic devices.

In this study, an analysis of the effect of Na substitution on the electronic, structural and thermoelectric (TE) properties of the Li$_2$CuAs material is presented. The study is performed by employing the full-potential linearized augmented plane wave plus local orbital method designed within the density functional theory. To carry out the calculations related to the band structure, generalized gradient approximation by Wu-Cohen (WC-GGA) in combination with Trans Blaha-modified Becke-Johanson mBJ (TB-mBJ) potential is employed. Our results at the level of the WC-GGA approach show that there is no bandgap, whereas, at the level of the TB-mBJ approximation, the material displays bandgap with Na substitution, which is found to be further increased with the increasing Na concentration. To understand the role of different electronic states on the bandgap structure, the total and partial densities of states are also analysed. Furthermore, the temperature effect on the Seebeck coefficient, electronic thermal conductivity, electrical conductivity, power factor and figure of merit are computed. Our obtained results of the TE properties of Li$_2$CuAs at different Na compositions suggest that this compound is a potential candidate for thermoelectricity.

Recently, photovoltaic solar cells have been revolutionized by adopting ABX$_3$ halide perovskite materials as photoabsorbers. In the recent past, lead halide perovskites have attracted significant research interest. However, owing to its toxicity, alternative lead-free materials are currently being actively sought. In this work, we report the computational results of the structural, electronic, optical and elastic properties of the unexplored lead-free halide fluoroperovskite material ASiF$_3$ (A = Li, Na, K and Rb) by means of first-principles calculations. The computed energetic and elastic properties assert that the formation of the ASiF$_3$ cubic systems is energetically favourable and mechanically stable. According to the results, LiSiF$_3$ and NaSiF$_3$ are indirect bandgap semiconductors, which are not appropriate for solar cell applications. The calculated elastic, electronic and optical properties indicate that KSiF$_3$ and RbSiF$_3$ alloys are isotropic and exhibit high ductility. They have reasonable direct bandgaps, a small effective mass and good light absorption, making them suitable for single-junction photovoltaic cells and other optoelectronic applications in the visible and UV regions of the electromagnetic spectrum.