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Relativistic Multiple Scattering Theory for Space Filling Potentials

Published online by Cambridge University Press:  25 February 2011

Xindong Wang ,
X. -G. Zhang ,
W. H. Butler ,
B. N. Harmon  and
G. M. Stocks
Xindong Wang
Affiliation:
Ames Laboratory-U. S. Department of Energy and Department of Physics, Iowa., State University, Ames, Iowa 50011
X. -G. Zhang
Affiliation:
Center for Computational Sciences, University of Kentucky, Lexington, Kentucky, 40506-0045
W. H. Butler
Affiliation:
Metals and Ceramics Division, Oak Ridge National Laboratory, P. O. Box 2008, Oak Ridge, Tennessee 37831-6114
B. N. Harmon
Affiliation:
Ames Laboratory-U. S. Department of Energy and Department of Physics, Iowa., State University, Ames, Iowa 50011
G. M. Stocks
Affiliation:
Metals and Ceramics Division, Oak Ridge National Laboratory, P. O. Box 2008, Oak Ridge, Tennessee 37831-6114
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Abstract

We derive a relativistic full potential multiple scattering theory (MST) in direct analog to the non-relativistic full potential MST[1, 2]. The secular equation is derived fromi the Lippmann-Schwinger equation by expanding the wave function in terms of cell basis functions which are locally exact solutions of the Dirac equation. The relationship between this theory and currently widely used relativistic munffin-tin MST is also discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 253: Symposium V – Application of Multiple Scattering Theory to Materials Science , 1991 , 211
Copyright
Copyright © Materials Research Society 1992

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References

REFERENCES

1. Gonis, A., Butler, W.H., and Zhang, X.-G., in this volume.Google Scholar
2. Butler, W.H. and Zhang, X.-G., in this volume.Google Scholar
3. Butler, W.H., Gonis, A. and Zhang, X.-G., to be published.Google Scholar
4. Rose, M. E., Relativistic Electron Theory (New York: McGraw-Hill), 1961.Google Scholar
5. McDonald, A.H. and Vosko, S.H., J. Phys. C12, 2977 (1979).Google Scholar
6. Wang, Xindong, Zhang, X.-G., Butler, W. H., Harmon, B. N., and Stocks, G. M., in preparation.Google Scholar
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