Spin-polarized analysis of the magneto-electronic, mechanical and optical response of double perovskites Cs2XCeI6 (X=Li, Na): A DFT study.

Magnetic double perovskites have garnered significant interest due to their unique magnetic properties and are promising candidates for various spintronic applications. Spin-polarized method is used to investigate the physical attributes of magnetic cubic double perovskites Cs 2 XCeI 6 (X = Li, Na) using density functional theory. Elastic constants and mechanical properties are evaluated to assess the mechanical stability of studied perovskites. The confirmation of the structure stability is accomplished via formation and cohesive energies, optimization plots, octahedral tilting and tolerance factor. Electronic properties revealed that Cs 2 LiCeI 6 possess an indirect bandgap of 2.06 eV and 2.43 eV in spin up and down channels, and Cs 2 NaCeI 6 have an indirect bandgap of 2.30eV and 2.64 eV in spin up and down channels, respectively. The computed magnetic moment for both perovskites is reported as 1 μ B. Kramers-Kronig complex equations are used to analyze the optical behavior. The peak absorption in the UV range is revealed with minimal energy loss for both perovskites. The maximum peaks for optical conductivity and extinction coefficient also observed in UV spectrum. According to an analysis of the derived properties, optoelectronics and spintronic are two areas for which these double perovskites are well suited. [ABSTRACT FROM AUTHOR]