The effect of spin-orbit coupling on the band structure of 5d metals

Abstract

We present a study of the effect of the spin-orbit interaction on the equilibrium volume, band structure, and density of states in the 5d series of the transition metals. We performed this work by creating an extension to the NRL TB method that introduces a doubling of the non-relativistic 9 × 9 spd matrix and an additional parameter originating from the atom. Our results show negligible differences in the values of the equilibrium lattice parameters, more significant changes in the states away from the Fermi level but negligible effects on the density of states at E _f.

Keywords:

• spin-orbit coupling
• tight-binding
• 5d transition metals