Optoelectronic behavior of Quaternary Uranium Chalcogenides Rb₂Pd₃UM₆ (M = S, Se): A first principle study

Highlights: • The Fermi surface and optoelectronic properties for Rb₂Pd₃UM₆ (M = S, Se) compounds are investigated for the first time. • The electronic band structure calculations reveal a metallic nature for the herein studied compounds. • The bonding nature between different atoms is discussed. • Considerable anisotropy was found between the principal complex tensor components for the two compounds. - Abstract: First principle calculations of electronic, Fermi surface, electronic charge density and optical properties of Quaternary Uranium Chalcogenides Rb₂Pd₃UM₆ (M = S, Se) are performed using full potential linear augmented plane wave (FP-LAPW) method within the frame work of density functional theory. Using mBJ method, the electronic band curves overlap at Fermi level and show metallic band structure for both compounds. The calculated densities of states (DOS) spectra show that the valence band is mainly attributed to Rb-p, Pd-d and S-s/p or Se-s/p states; conduction band is mainly attributed to Pd-d, U-f and S-p or Se-p/d states. From the electronic charge density spectrum, it is revealed that a strong covalent bond exists between Pd and S, and Pd or Se while charge transfer between U and S, U and Se, Rb and S, and Rb and Se atoms results in ionic bond nature. It is noted from Fermi surface calculations that both compounds comprise same number of fast velocity electrons but differs in slow or intermediate velocity of electrons. The calculated frequency dependent dielectric function, energy loss function and reflectivity show a considerable anisotropy for both compounds