Electronic structure and optical properties of TbNi5-xCux

Abstract

In this paper we present theoretical investigation of optical conductivity for intermetallic TbNi 5-xCu x series. Within the framework of LSDAU calculations, electronic structure for x=0, 1, 2 is calculated and additionally optical conductivity is obtained. Disorder effects of Cu for Ni substitution on a level of LSDAU densities of states (DOS) are taken into account via averaging over all possible Cu ion positions in the unit cell for given doping level x. Gradual smoothing of optical conductivity structure at 2 eV together with simultaneous intensity growth at 4 eV corresponds to increase of Cu and decrease of Ni content. © 2012 Elsevier B.V. All rights reserved.