The Effects of Ru and Rh Substitutions on the Magneto-electronic and Optical Properties of the TbNi5 Intermetallic Compound: An Ab Initio Investigation

Abstract

In this study, we have performed the first-principles investigation of the structural, electronic, magnetic, and optical properties of TbNi5, TbNi3Ru2, and TbNi3Rh2 compounds. The full-potential linearized augmented plane waves with local orbitals method is used in the framework of density functional theory (DFT) employing the generalized gradient approximation (GGA) for the exchange correlation functional as implemented in WIEN2k package. The structural properties are reposed on the evaluation of the equilibrium lattice parameters of these compounds under hexagonal structure such as lattice constants (a and c), bulk modulus (B), and its first pressure derivative \((B^{\prime })\). The spin-polarized electronic structures, including band structure and density of states, are calculated employing the GGA plus band correlated Hubbard parameter (GGA + U) scheme. The results show that density of states and magnetic moment of the pure TbNi5 compound are changed by doping. These changes are observed in the appearance of additional peaks on the spectral density of states (DOS) and in the augmentation of the total magnetic moment of TbNi3 X 2 (X = Ru and Rh) intermetallic compounds. Based on the electronic structure results, the frequency dependents of optical conductivity are estimated in all the spectra and interpreted in the interband optical absorption part.