Thermoelectric properties of rare-earth based RENi2 (RE = Dy, Ho and Er) Laves phase compounds

Abstract

The thermoelectric properties (TE) of rare-earth based RENi2 (RE = Dy, Ho and Er) Laves phase compounds, have been investigated using first-principle density functional theory. The generalized gradient approximation (GGA)and local spin density approximation (LSDA) with Hubbard parameter (U) have been used for exchange and correlation effect. Calculated ground state properties such as lattice constants are in good agreement with pervious reported results. The electronic band structures display the metallic nature of these compounds. The high values of N(EF) are responsible for more metallic nature in spin down channel as compared to spin up channel. The electrical conductivity (σ/τ) decreases with increasing temperature. The negative value of Seebeck coefficient indicates that electrons play major role in spin up profiles but in spin down profiles both type of charge carriers are contribute for Seebeck effect.