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A Full-Potential KKR-GREEN's Function Method to Calculate the Electronic Structure of Surfaces

Published online by Cambridge University Press:  25 February 2011

R. Zeller ,
P. Lang ,
B. Drittler  and
P.H. Dederichs
R. Zeller
Affiliation:
Institut für Festkörperforschung, Forschungszentrum Jülich, Postfach 1913, D-5170 Jülich, Federal Republic of Germany
P. Lang
Affiliation:
Institut für Festkörperforschung, Forschungszentrum Jülich, Postfach 1913, D-5170 Jülich, Federal Republic of Germany
B. Drittler
Affiliation:
Institut für Festkörperforschung, Forschungszentrum Jülich, Postfach 1913, D-5170 Jülich, Federal Republic of Germany
P.H. Dederichs
Affiliation:
Institut für Festkörperforschung, Forschungszentrum Jülich, Postfach 1913, D-5170 Jülich, Federal Republic of Germany
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Abstract

We present a multiple-scattering Green's function method to calculate the electronic structure of ideal surfaces and surfaces with point defects. In our method we use the full potential in each atomic cell and describe the surface as a twodimensional defect of the bulk crystal by removing several (three to five) adjacent layers. We have implemented our method within density-functional theory in the local-spin-density approximation and present first results for the Cu (001)-surface, for magnetic monolayers on this surface and for such monolayers in bulk Cu.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 253: Symposium V – Application of Multiple Scattering Theory to Materials Science , 1991 , 357
Copyright
Copyright © Materials Research Society 1992

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References

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