Structural, electronic and optical properties of ternary rare-earth based GdPtSb half Heusler compound

Abstract

We present a density functional theory (DFT) calculation for structural, electronic and optical properties of rare earth based GdPtSb half Heusler (HH) compound by using GGA + U approximation. Our calculated total density of states (DOS) and partial density of states (PDOS) of GdPtSb show that near Fermi energy (EF), the maximum contribution is due to the Gd-5d and Pt-5d states. The electronic band structure calculation shows the half-metallic nature of GdPtSb compound. We found a narrow energy band gap (86 meV) in majority spin, while in minority spin with electronic states of valence band crosses the Fermi level (EF). Optical response of GdPtSb compound is investigated by complex dielectric function, extinction coefficient, absorption coefficient, refractive index and reflectivity. From the best of our literature survey the electronic and optical properties are less explored in theoretical work. Our calculated structural and electronic properties are in agreement with other theoretical and experimental work, while the optical properties of GdPtSb compound are not explored experimentally till date.