Structural, Magnetic, and Optoelectronic Properties of TbNi5, TbNi3Ti2 and TbNi3V2 Compounds

Abstract

The spin-polarized, electronic, magnetic, and optical properties of TbNi5, TbNi3Ti2, and TbNi3V2 intermetallic compounds have been calculated by employing the full-potential linear augmented plane waves (FP-LAPW) within the density functional theory (DFT) and implemented in the WIEN2k package. In this approach, the generalized gradient approximation with Hubbard U-correction (GGA + U) was chosen as exchange-correlation potential. The electronic structure such as band structure and density of states have been investigated and compared among them. The frequency dependences of dielectric function, optical absorption, reflectivity, and optical conductivity are determined. The optical spectra are changed due to the substitution of nickel with titanium and vanadium. Total and local magnetic moments of Tb, Ni, Ti, and V are also estimated; it is shown that the total magnetic moment of the three alloys is vigorously contributed by the local magnetic moment of terbium.