Herein, the optoelectronic, structural, thermoelectric, and elastic characteristics of M ₂ LiCeF ₆ (M = Rb and Cs) double perovskite compounds were investigated using ab initio modeling in the DFT framework.

Coded within Wien2K, we carry out DFT-based calculations for investigations of the structural, elastic, optoelectronic, and thermoelectric properties of BaXF₃ (X = Co, Ir) fluoro-perovskites. The Birch-Murnaghan fit to the energy-vs-volume data and formation energy shows that these fluoro-perovskites are structurally stable. The phonon calculation confirms the thermodynamic stability, while the relation between elastic constants such as C ₁₁ - C ₁₂ > 0, C ₁₁ > 0, C ₁₁ + 2C ₁₂ > 0, and B > 0 validates the mechanical stability of the compounds. BaIrF₃ exhibits a strong ability to endure compressive and shear stresses. BaCoF₃ shows a weaker capacity of withstanding changes in volume, attributed to a lower bulk modulus. Demonstrating a higher G-modulus of rigidity than the BaIrF₃, BaCoF₃ demonstrates stronger resistance to change the shape and both compounds are found to be anisotropic and brittle. The determined band structure profiles reveal that both BaCoF₃ and BaIrF₃ demonstrate a metallic nature. In addition, the metallic nature of BaCoF₃ and BaIrF₃ is reinforced by the density-of-states (DOS) study, where Co and F atoms contribute significantly to the total DOS in the valence band in the case of BaCoF₃, while that of BaIrF₃ is predominated by the Ba and F atoms. The computed values of ε₁(0) for BaCoF₃ and BaIrF₃ are approximately 30 and 19, respectively, which are in line with Penn's model. The researched materials are confirmed to be strong contenders for optoelectronics by the lack of absorption in the visible range. For their potential use in thermoelectric device applications, thermoelectric parameters such as temperature-dependent Seebeck coefficient, specific heat capacity, thermal conductivity, power factor, and figure of merit are also investigated, which show that these materials are thermally stable and promising for applications in thermoelectric devices.

The intensified quest for efficient materials drives us to study the alkali (Na)-based niobate (NaNbO₃) and tantalate (NaTaO₃) perovskites while exploiting the first-principles approach based on density functional theory, coded within WIEN2K. While using the Birch Murnaghan fit, we find these materials to be stable structurally. Similarly, the ab-initio molecular dynamics simulations (AIMD) at room temperature reveals that the compounds exhibit no structural distortion and are stable at room temperature. By using the recommended modified Becke–Johnson potential, we determine the electronic characteristics of the present materials providing insight into their nature: they are revealed to be indirect semiconductors with the calculated bandgaps of 2.5 and 3.8 eV for NaNbO₃ and NaTaO₃, respectively. We also determine the total and partial density of states for both materials and the results obtained for the bandgap energies of these materials are consistent with those determined by the band structure. We find that both compounds exhibit transparency to the striking photon at low energy and demonstrate absorption and optical conduction in the UV region. The elastic study shows that these compounds are mechanically stable, whereas NaNbO₃ exhibits stronger ability to withstand compressive as well as shear stresses and resists change in shape while NaTaO₃ demonstrates weaker ability to resist change in volume. We also find that none of the compound is perfectly isotropic and NaNbO₃ and NaTaO₃ are ductile and brittle in nature, respectively. By studying the optical properties of these materials, we infer that they are promising candidates for applications in optoelectronic devices. We believe that this report will invoke the experimental studies for further investigation.