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

S. C. Erwin; E. J. Mele

doi:10.1103/physrevb.50.5689

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

S. C. Erwin·E. J. Mele

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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.

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S. C. Erwin, E. J. Mele. 1994-02-01. Tight-Binding Parametrization of First-Principles Electronic Dispersion in Orientationally Disordered A3c60. https://doi.org/10.1103/physrevb.50.5689

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