Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX 3 (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations

Abstract

The electronic properties of magnetic cubic AuCu 3 type GdX 3 (X = In, Sn, Tl, and Pb) have been studied using first principles calculations based on density functional theory. Because of the presence of strong on-site Coulomb repulsion between the highly localized 4f electrons of Gd atoms, we have used LSDA + U approach to get accurate results in the present study. The electronic band structures as well as density of states reveal that the studied compounds show metallic behavior under ambient conditions. The calculated density of states at the Fermi level N ( E F ) shows good agreement with the available experimental results. The calculated electronic charge density plots show the presence of ionic bonding in all the compounds along with partial covalent bonding except in GdIn 3 . The complex optical dielectric function’s dispersion and the related optical properties such as refractive indices, reflectivity, and energy-loss function were calculated and discussed in detail.