Tight-Binding Parametrization of First-Principles Electronic Dispersion in Orientationally Disordered A3c60

S. C. Erwin; E. J. Mele

doi:10.1103/PhysRevB.50.5689

paper

Tight-Binding Parametrization of First-Principles Electronic Dispersion in Orientationally Disordered A3c60

arXiv:cond-mat/9402004 · doi:10.1103/PhysRevB.50.5689

Abstract

We derive numerical tight-binding hopping parameters to describe conduction-band dispersion in arbitrary orientational phases of $A_{3}$ C $_{60}$ . The parameters are obtained by direct Fourier inversion of the spectra from self-consistent electronic-structure calculations for K $_{3}$ C $_{60}$ using the local-density approximation, including the effects of orientational dependence. Using the new parameters, we revisit several earlier investigations of the orientational ordering in $A_{3}$ C $_{60}$ ; some of the earlier results are substantiated, while others are slightly modified.

12 pages + 3 postscript figures (by request), REVTeX 3.0