The Ferromagnetic Character, Mechanical and Optoelectronic Attributes of Rubidium-Based Rb2NaMoX6 (X = Br, I) Double Perovskites: Spin-Polarized Computations.

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]