The Effect of Spin-Orbit Interaction On Structural and Electronic Properties of ScIr2

Abstract

The structural and electronic properties of face-centred cubic ScIr2 compound is investigated by using a generalised gradient approximation scheme of density functional theory with and without spin-orbit interaction. The structural results show that the spin-orbit interaction has a negligible effect for the crystallizing of ScIr2 compound. The Fermi surface calculations suggest considerable nesting along Γ − 𝑋 direction that could affect the vibrational properties.Keywords: intermetallics, density functional theory, electronic structure, spin-orbit interaction