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Experiences with the Quadratic Korringa-Kohn-Rostoker Band Theory Method

Published online by Cambridge University Press:  25 February 2011

J. S. Faulkner
J. S. Faulkner*
Affiliation:
Alloy Research Center and Department of Physics, Florida Atlantic University, Boca Raton, Florida 33431.
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Abstract

The Quadratic Korringa-Kohn-Rostoker method is a fast band theory method in the sense that all eigenvalues for a given k are obtained from one matrix diagonalization, but it differs from other fast band theory methods in that it is derived entirely from multiple-scattering theory, without the introduction of a Rayleigh-Ritz variational step. In this theory, the atomic potentials are shifted by Δασ(r) with Δ equal to E-E0 and σ(r) equal to one when r is inside the Wigner-Seitz cell and zero otherwise, and it turns out that the matrix of coefficients is an entire function of Δ. This matrix can be terminated to give a linear KKR, quadratic KKR, cubic KKR, …, or not terminated at all to give the pivoted multiple-scattering equations. Full potentials are no harder to deal with than potentials with a shape approximation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 253: Symposium V – Application of Multiple Scattering Theory to Materials Science , 1991 , 27
Copyright
Copyright © Materials Research Society 1992

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References

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