We derive numerical tight-binding hopping parameters to describe conduction-band dispersion in arbitrary orientational phases of A3C60. The parameters are obtained by direct Fourier inversion of the spectra from self-consistent electronic-structure calculations for K3C60 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 A3C60; some of the earlier results are substantiated, while others are slightly modified.
@article{arxiv.cond-mat/9402004,
title = {Tight-Binding Parametrization of First-Principles Electronic Dispersion in Orientationally Disordered A3c60},
author = {S. C. Erwin and E. J. Mele},
journal= {arXiv preprint arXiv:cond-mat/9402004},
year = {2009}
}