Tight-binding parametrization of first-principles electronic dispersion in orientationally disordered [ital A][sub 3]C[sub 60]

• Published in: Physical review. B, Condensed matter Vol. 50:8
• Main Authors: Erwin, S.C., Mele, E.L.
• Format: Journal Article
• Language: English
• Published: United States 15-08-1994
• Subjects: 360606 - Other Materials- Physical Properties- (1992-); ALKALI METAL COMPOUNDS; BAND THEORY; CARBON; CONFIGURATION INTERACTION; ELECTRIC CONDUCTIVITY; ELECTRICAL PROPERTIES; ELECTRONIC STRUCTURE; ELEMENTS; FULLERENES; MATERIALS SCIENCE; NONMETALS; PHYSICAL PROPERTIES; POTASSIUM COMPOUNDS; STEREOCHEMISTRY; SUPERCONDUCTIVITY
• ISSN: 0163-1829; 1095-3795
• DOI: 10.1103/PhysRevB.50.5689

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