TIGHT-BINDING PARAMETRIZATION OF 1ST-PRINCIPLES ELECTRONIC DISPERSIONIN ORIENTATIONALLY DISORDERED ALPHA(3)C60

Authors
ERWIN SC MELE EJ
Citation
Sc. Erwin et Ej. Mele, TIGHT-BINDING PARAMETRIZATION OF 1ST-PRINCIPLES ELECTRONIC DISPERSIONIN ORIENTATIONALLY DISORDERED ALPHA(3)C60, Physical review. B, Condensed matter, 50(8), 1994, pp. 5689-5692
Citations number
15
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
50
Issue
8
Year of publication
1994
Pages
5689 - 5692
Database
ISI
SICI code
0163-1829(1994)50:8<5689:TPO1ED>2.0.ZU;2-A
Abstract
We derive numerical tight-binding hopping parameters to describe condu ction-band dispersion in arbitrary orientational phases of A3C60. The parameters are obtained by direct Fourier inversion of the spectra fro m self-consistent electronic-structure calculations for K3C60 using th e local-density approximation, including the effects of orientational dependence. Using these parameters, we reconsider several earlier inve stigations of the orientational ordering in A3C60; some of the earlier results are substantiated, while others are slightly modified.