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In this paper we have scrutinized the structural, mechanical, electro-magnetic and thermoelectric properties of CsUO3 perovskite with the help of density functional theory. The ground state stability of the alloy was determined by optimizing their total ground state energies in two different phases which defines that the alloy is stable in ferromagnetic phase. The elastic constants again ensured the stability of the alloy in cubic structure and suggests the ductile nature of the alloy. The electronic profile from GGA and mBJ simulations reflects the half-metallic nature of the alloy. We have studied the thermoelectric response of the material by calculating the different transport parameters. Finally, we have calculated different optical parameters which highlighted the use of this oxide-based perovskite in optoelectronic devices. Considering the above properties suggest the applications of this alloy in solar cells, energy storage devices and various other domains. [ABSTRACT FROM AUTHOR]

Halide perovskites are an intriguing renewable energy materials that may assist in addressing the world's energy scarcity. The Goldsmith tolerance factor (0.99 and 1.00) and negative formation energy guarantee the examined materials' structural and thermodynamic stabilities. The Poisson's and Pugh's ratio proves the reviewed materials' ductile nature. K/RbOsCl3 has electronic band gaps of 1.37 eV/1.39 eV and the highest light absorption in the ultraviolet and visible areas, enhancing its efficacy for solar cells and other optoelectronics technologies. The highest Seebeck coefficient and electrical conductivity render these materials feasible for thermoelectric properties. KOsCl3 and RbOsCl3 exemplify figures of merit of 0.89 and 0.88, respectively, at the ambient temperature. Additionally, the Debye model was implemented to figure out thermodynamic parameters such as heat capacity, thermal expansion, Debye temperature, and Grüneisen parameter. [ABSTRACT FROM AUTHOR]

The structural, magnetoelectronic, mechanical, thermodynamical, thermoelectric, and optical properties of V2XSb (X = Mn, Fe) alloys are simulated using density functional theory. The structural optimization is done in Hg2CuTi prototype structure with F‐43m space group and confirms its stability in ferromagnetic state. The generalized gradient approximation and modified Becke–Johnson (mBJ) method are used to depict the half‐metallic nature of these alloys. Using Tran Blaha's mBJ potentials, the estimated indirect bandgap along the symmetry points is 0.54 eV for V2MnSb and 0.56 eV for V2FeSb. The total spin magnetic moments of V2XSb (X = Mn, Fe) are 3 and 2 μB which are in accordance with the Slater–Pauling rule. The mechanical stability reveal the ductile nature. The thermodynamic properties are calculated to determine the effect of temperature and pressure. The optical properties of these Heusler alloys are investigated to determine the absorbing power and optical conductivity. Using Boltzmann transport theory, thermoelectric parameters such as Seebeck coefficient and electrical conductivity are also depicted. The designated compound V2XSb (X = Mn, Fe) is unique due to the fact that that it has a high figure of merit (ZT) at both high and low temperatures, which is a beneficial parameter for converting squandered heat energy into beneficial energy that preserves the environment and is free of global warming and other hazardous substances. [ABSTRACT FROM AUTHOR]

The present work employs density functional theory to explore the structural, optoelectronic, and thermoelectric attributes of the halide-based double perovskite A2GeSnF6 (A = K, Rb, and Cs) compounds. The stable phonon dispersion spectrum affirms dynamical stability, whereas the enthalpy of formation and tolerance factor evaluated collectively verify structural stability. Considering the Tran Blaha modified Becke Johnson potentials (mBJ), the predicted direct band gaps along the symmetry point are 3.19 eV for K2GeSnF6, 3.16 eV for Rb2GeSnF6 and 3.12 eV Cs2GeSnF6. According to an in-depth examination of the optoelectronic features, A2GeSnF6 (A = K, Rb, and Cs), double perovskites are assuring contenders for optoelectronic devices due to their suitable bandgap. The extremely high figure of merit values (0.94–0.97) obtained from the numerical calculation of power factor and thermal conductivity suggest the intriguing prospects of these compositions for thermoelectric devices. These studies offer a perceptive comprehension of the materials for their potential applications in the future. [ABSTRACT FROM AUTHOR]