Exploring spin-polarized structural, ferromagnetic, optoelectronic, thermodynamic, and mechanical attributes of lead-free Cs ₂ GdAuX ₆ (X = Br/I) double perovskites for spintronics and green energy applications

Double perovskites are distinguished by their adjustable electromagnetic and optical characteristics, facilitating diverse applications. Using spin-polarized calculations, the physical characteristics of Cs 2 GdAuX 6 (X = Br/I) have been examined systematically. Both compounds are found to stabilize in paramagnetic phases with cubic structures. An analysis of the elastic constants confirms the mechanical robustness of the studied perovskites. Notably, the computed elastic parameters of Cs 2 GdAuX 6 are higher than those of. Furthermore, the calculated B/G ratio suggests that both compounds exhibit ductile character, making them promising applicants for device fabrication. The analyzed electronic properties reveal the semiconducting behavior for both compounds in both spins. The projected high magnetic moments of 7µB are attained for Cs 2 GdAuBr 6 and Cs 2 GdAuI 6 . The material's reflecting and absorbing characteristics were identified in the visible and UV parts by the computational determination of optical parameters. According to the mentioned attributes, the Cs 2 GdAuX 6 (X = Br/I) perovskites have promising features that make them ideal for use in optoelectronics and spintronics.