L’effet du couplage spin-orbit dans le demi-Heusler TiIrSb : étude ab-initio

Abstract

Our aim is the study of the effect of the spin-orbit coupling (SOC) on the structural and electronic properties of the half-Heusler 18-valence electrons compound TiIrSb. We performed first principle calculations to this end. We applied the pseudopotential method based on density functional theory (DFT) within three approximations of the exchange -correlation XC, namely: PBE, PBE+U and SCAN meta+GGA approximations. The effect of the spin-orbit coupling is almost negligible on the structural properties such as lattice parameters but the values are in good agreement with experimental results. The band structure calculations within spin-orbit coupling show a decrease of the band gap value but the nature of the gap is still indirect at the same locations compared to calculations without SOC.