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Tight-Binding Formalism for Ionic Fullerides and its Application to Alkali-C60 Polymers

Published online by Cambridge University Press:  10 February 2011

Susumu Saito ,
Steven G. Louie  and
Marvin L. Cohen
Susumu Saito
Affiliation:
Department of Physics, Tokyo Institute of Technology 2–12–1 Oh-okayama, Meguro-ku, Tokyo 152, JAPAN
Steven G. Louie
Affiliation:
Department of Physics, University of California at Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory Berkeley, California 94720
Marvin L. Cohen
Affiliation:
Department of Physics, University of California at Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory Berkeley, California 94720
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Abstract

We present a tight-binding formalism which can properly treat various ionic füllendes. In the Hamiltonian we include the intrafullerene Coulomb repulsion energy and the Madelung energy of the ionic lattice, both of which depend on the possible charge disproportion between fullerenes. This Hamiltonian requires a self-consistent treatment, but it is applicable to much larger systems than first-principles methods. Using this formalism we have studied the electronic structure of the one-dimensional A1C60 polymer. The present generalization of the tight-binding model is found to be important for ionic füllendes and a moderate-amplitude charge-density-wave state is found to be a possible stable state.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 395
Copyright
Copyright © Materials Research Society 1998

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References

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