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

Authors : Huseyin Yasin UZUNOK

Pages : 406-411

Doi:10.16984/saufenbilder.680230

View : 27 | Download : 9

Publication Date : 2020-04-01

Article Type : Research Paper

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