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Self-Consistent Electronic-Structure Calculations for Interface Geometries

Published online by Cambridge University Press:  25 February 2011

Erik C. Sowa ,
J. M. MacLaren ,
X. -G. Zhang  and
A. Gonis
Erik C. Sowa
Affiliation:
Department of Chemistry and Materials Science, Lawrence Livermore National Laboratory, Livermore, CA 94551
J. M. MacLaren
Affiliation:
Department of Physics, Tulane University, New Orleans, LA 70018
X. -G. Zhang
Affiliation:
Center for Computational Sciences, University of Kentucky, Lexington, KY 40506-0045
A. Gonis
Affiliation:
Department of Chemistry and Materials Science, Lawrence Livermore National Laboratory, Livermore, CA 94551
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Abstract

We describe a technique for computing self-consistent electronic structures and total energies of planar defects, such as interfaces, which are embedded in an otherwise perfectcrystal. As in the Layer Korringa-Kohn-Rostoker approach, the solid is treated as a set of coupled layers of atoms, using Bloch's theorem to take advantage of the two-dimensional periodicity of the individual layers. The layers are coupled using the techniques of the Real-Space Multiple-Scattering Theory, avoiding artificial slab or supercell boundary conditions. A total-energy calculation on a Cu crystal, which has been split apart at a (111) plane, is used to illustrate the method.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 253: Symposium V – Application of Multiple Scattering Theory to Materials Science , 1991 , 405
Copyright
Copyright © Materials Research Society 1992

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References

REFERENCES

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