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Ab Initio Calculation of Tight-Binding Parameters

Published online by Cambridge University Press:  10 February 2011

A. K. Mcmahan  and
J. E. Klepeis
A. K. Mcmahan
Affiliation:
Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, CA 94551
J. E. Klepeis
Affiliation:
Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, CA 94551
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Abstract

We calculate ab initio values of tight-binding parameters for the /-electron metal Ce and various phases of Si, from local-density functional one-electron Hamiltonian and overlap matrix elements. Our approach allows us to unambiguously test the validity of the common minimal basis and two-center approximations as well as to determine the degree of transferability of both nonorthogonal and orthogonal hopping parameters in the cases considered.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 199
Copyright
Copyright © Materials Research Society 1998

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References

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