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

Citation:

Papanikolaou N, Stefanou N, Dederichs PH, Geier S, Bergmann G. First-principles calculations of the spin-orbit scattering cross section of sp impurities in Mg. Physical Review Letters. 1992;69(14):2110-2113.

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 sigmaSO 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 sigmaSO. In total a consistent interpretation of the trends is given.