A real-space formulation for the spin and orbital contributions to the Knight shift in metallic systems: application to V, Cr, Nb and Mo

Abstract

By means of the Green function method the authors have developed convenient and versatile formulations for the spin and orbital contributions to Knight shift is metallic systems. These formulations are based on the local spin density functional theory and the multiple scattering theory representation of the one-particle Green function. This approach permitted them to calculate for the first time the orbital contributions to the Knight shift. Its efficiency is demonstrated by application to the transition metals V, Cr, Nb and Mo, whose shifts are dominated by the orbital contributions.