Hostname: page-component-586b7cd67f-t8hqh Total loading time: 0 Render date: 2024-11-28T11:03:15.208Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Korringa, J., Physica 13, 392, (1947).Google Scholar
2. Kohn, W. and Rostoker, N., Phys. Rev. 94, 1111, (1954).Google Scholar
3. Zhang, X. -G. and Gonis, A., Phys. Rev. Lett 62, 1161, (1989).Google Scholar
4. Zhang, X. -G., Gonis, A. and MacLaren, J. M., Phys. Rev. B 40, 3694, (1989).Google Scholar
5. Sowa, Erik C., Gonis, A., Zhang, X. -G. and Foiles, S. M., Phys. Rev. B 40, 9993, (1989).Google Scholar
6. Sowa, Erik C., Gonis, A. and Zhang, X. -G., Proc. Mat. Res. Soc. 229, 129, (1991).Google Scholar
7. MacLaren, J. M., Crampin, S., Vvedensky, D. D., Albers, R. C. and Pendry, J. B., Comp. Phys. Comm. 60, 365, (1989).Google Scholar
8. Crampin, S., Vvedensky, D. D., MacLaren, J. M. and Eberhart, M. E., Phys. Rev. B 40, 3413, (1989).Google Scholar