Electronic structure and optical properties of Rare-Earth based ErPdSb half Heusler Compound: A GGA + U study

Abstract

Abstract The electronic and optical properties of rare-earth based half-Heusler ErPdSb compound are investigated by the using of first-principle density functional theory. The generalized gradient approximation (GGA) with spin–orbit coupling (SOC) and Hubbard parameter (U) have been used for exchange and correlation effect. Our calculations of electronic band structure show the half metallic nature of ErPdSb compound. The majority spin (up) states found semiconductor nature with a narrow indirect band gap 0.25 eV. While minority spin (down) states found metallic with no gap. The optical properties are investigated via optical conductivity, reflectivity along with other related optical constants such as absorption coefficient and refractive index.