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Double perovskite halides are potentially useful materials for producing renewable energy and are thought to meet the necessary criteria for addressing energy scarcity issues. The physical properties of A2AlAuCl6 (A = Cs, K, Rb) double perovskites were investigated using DFT calculations based on the all-electron FP-LAPW approach. Exchange–correlation effects are treated via mBJ. The analyzed halides are structurally and thermodynamically stable in the cubic phase as depicted from optimized curves and negative formation energies. Furthermore, by looking of the elastic properties, the Pugh and Poisson ratios’ examined values demonstrate a ductile nature. Direct bandgap of 2.10 eV, 2.08 eV and 1.98 eV is computed for Cs2AlAuCl6, Rb2AlAuCl6 and K2AlAuCl6, respectively. Furthermore, the optical properties of the studied halides are examined in the context of complex dielectric functions. These halides have the best light absorption in visible region and UV region, suggesting that they are suitable for use in photovoltaic devices. Semi-classical Boltzmann theory was employed to analyze the thermoelectric characteristics. ZT values 0.75, 0.72 and 0.62 for Cs2AlAuCl6, Rb2AlAuCl6 and K2AlAuCl6 are reported at room temperature, indicating their suitability for renewable energy devices. [ABSTRACT FROM AUTHOR]

Magnetic materials possess the capability to generate magnetic fields, which facilitates the effective conversion of energy, storage of information, and transmission in contemporary electronic systems. The present study includes the spin-polarized computation on the mechanical, structural, thermodynamic, optical and transport characteristics of Rb2NaMoX6 (X = Br, I). The studied perovskites are found to be stable structurally, mechanically and thermodynamically. An energy gap in both spin channels appears on the (X–X) symmetry lines, suggesting a direct gap for both perovskites. A high magnetic moment of 3 μB\documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym}\usepackage{amsfonts}\usepackage{amssymb}\usepackage{amsbsy}\usepackage{mathrsfs}\usepackage{upgreek}\setlength{\oddsidemargin}{-69pt}\begin{document}$${\upmu }_{\text{B}}$$\end{document} is attained for Rb2NaMoX6 (X = Br, I) which favors their potential applications in spintronics. Elastic attributes depict that Rb2NaMoBr6 is ductile, while Rb2NaMoI6 is brittle. The Rb2NaMoBr6 exhibits high value of θD\documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym}\usepackage{amsfonts}\usepackage{amssymb}\usepackage{amsbsy}\usepackage{mathrsfs}\usepackage{upgreek}\setlength{\oddsidemargin}{-69pt}\begin{document}$${\uptheta }_{\text{D}}$$\end{document}, showing its stiffer nature than Rb2NaMoI6. Optical absorption in UV range for Rb2NaMoBr6 and in visible range for Rb2NaMoI6 is the indicator to utilize these materials for optoelectronic applications. [ABSTRACT FROM AUTHOR]