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Green's function calculations of the hyperfine interaction for impurities in metals and for metallic interfaces

Citation:

Dederichs PH, Lang P, Willenborg K, Zeller R, Papanikolaou N, Stefanou N. Green's function calculations of the hyperfine interaction for impurities in metals and for metallic interfaces. Hyperfine Interactions. 1993;78(1):341-359.

Abstract:

We present local density functional calculations for magnetic impurities and magnetic monolayers in non-magnetic metals. The calculations employ a multiple scattering (KKR) Green's function method for impurities in the bulk and for ideal surfaces and interfaces. In particular we discuss the moment formation of 3d and4d impurities in alkali and noble metals. Special emphasis is put on an accurate calculation of the host polarization around 3d impurities in Cu and Pd. While the calculated impurity hyperfine fields in Cu contain rather large errors due to the local density approximation, the induced fields of the Cu atoms agree very well with experiments. We also present similar calculations for magnetic monolayers and the corresponding induced host polarization in Cu and Pd.