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Transfer Integrals and Band Structures in (Et)2X Salts

Published online by Cambridge University Press:  25 February 2011

Oliver H. Leblanc Jr. ,
Margaret L. Blohm  and
Richard P. Messmer
Oliver H. Leblanc Jr.
Affiliation:
General Electric Corporate Research & Development, Schenectady, NY 12301
Margaret L. Blohm
Affiliation:
General Electric Corporate Research & Development, Schenectady, NY 12301
Richard P. Messmer
Affiliation:
General Electric Corporate Research & Development, Schenectady, NY 12301
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Abstract

Transfer integrals (tij) between pairs of nearest neighbor ET molecules were calculated by an ab initio method. Tight-binding one-electron energy bands constructed from the tij are similar to those previously calculated by Mori and by Whangbo and their coworkers by semi-empirical, extended Hückel methods, but quite different from those found by Kübler et al. in β-(ET)2I3 using the augmented spherical wave (ASW) method. However, all these band models are suspect. The Hubbard on-site repulsion parameter U is estimated to be about twice the band widths, indicating that a full treatment of the Hubbard hamiltonian is needed. Also, polaron effects appear to control transport except at very low temperature.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 173: Symposium Q – Advanced Organic Solid State Materials , 1989 , 119
Copyright
Copyright © Materials Research Society 1990

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References

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