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A Full-Potential Kkr Green's Function Method for Impurities in Metals

Published online by Cambridge University Press:  25 February 2011

P.H. Dederichs ,
B. Drittler  and
R. Zeller
P.H. Dederichs
Affiliation:
Institut für Festkörperforschung, Forschungszentrum Jülich D-5170 Jülich, Fed. Rep., Germany
B. Drittler
Affiliation:
Institut für Festkörperforschung, Forschungszentrum Jülich D-5170 Jülich, Fed. Rep., Germany
R. Zeller
Affiliation:
Institut für Festkörperforschung, Forschungszentrum Jülich D-5170 Jülich, Fed. Rep., Germany
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Abstract

We have developed a full-potential extension of the KKR Green's function method for impurities. The crystal potential is split into a sum of non-overlapping, cellular potentials. The solution for the individual anisotropic potentials is constructed by an iteration procedure starting from the solution for the isotropic potential. We discuss some technical details of the method and its efficiency in applications to impurities in metals. As examples we choose: i) calculations of local moments and Friedel oscillations in metals, ii) calculations of vacancy formation energies, iii) calculations of forces based on the Hellmann-Feynman theorem. For these applications we discuss the importance of the inclusion of full-potentials in comparison to atomic-sphere potentials.

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References

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