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Electronic Structure and Transport in Non Periodic Systems: New O(N) Methods

Published online by Cambridge University Press:  10 February 2011

D. Mayou ,
P. E. A. Turchi ,
S. Roche  and
J. P. Julien
D. Mayou
Affiliation:
LEPES-CNRS, B.p. 166, F-38042 Grenoble Cedex 9, France
P. E. A. Turchi
Affiliation:
LLNL (L-268), PO Box 808, Livermore CA 94551
S. Roche
Affiliation:
Dept of Applied Physics, University of Tokyo, Bunkyo-ku, Tokyo 113, Japan
J. P. Julien
Affiliation:
Université Française du Pacifique, Papeete, Tahiti.
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Abstract

The mathematical theory of orthogonal polynomials and continued fractions provides efficient tools, via the recursion and related methods, for calculating diagonal elements of Green's function of tight-binding Hamiltonians. We present two recent generalizations of this formalism. The first one allows the calculation of conductivity and other linear response coefficients. The second one provides a new approach to the solution of mean-field theories of alloys. In particular it is shown that the self-consistent CPA equations can be easily solved, through a real-space calculation, for multi-component alloys based on periodic or non periodic lattices.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 231
Copyright
Copyright © Materials Research Society 1998

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References

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