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

In this study, we have performed the first-principles investigation of the structural, electronic, magnetic, and optical properties of TbNi, TbNiRu, and TbNiRh 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 TbNi 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 TbNi X (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. [ABSTRACT FROM AUTHOR]