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  \({\upmu }_{\text{B}}\) ${\mathrm{\mu }}_{\text{B}}$ 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 \({\uptheta }_{\text{D}}\) ${\mathrm{\theta }}_{\text{D}}$ , 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.