First-principles calculations of the spin-orbit scattering cross section of sp impurities in Mg.

Abstract

The spin-orbit scattering of 4sp and 5sp impurities in a Mg host is investigated theoretically by self-consistent local-density-functional theory. The calculated spin-orbit scattering cross sections ${\mathrm{\ensuremath{\sigma}}}_{\mathrm{SO}}$ agree with the available experimental results for low valent impurities. For higher valent impurities we predict a p resonance behavior. For Cu and Ag impurities our results point to errors of density-functional theory in estimating the d contribution to ${\mathrm{\ensuremath{\sigma}}}_{\mathrm{SO}}$. In total a consistent interpretation of the trends is given.