Electron excitations in solid C[sub 60]: Energy gap, band dispersions, and effects of orientational disorder

Journal Article · Mon Jul 05 00:00:00 EDT 1993 · Physical Review Letters; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.71.133· OSTI ID:6459732

Shirley, E L; Louie, S G ^[1]

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1. Department of Physics, University of California, Berkeley, California 94720 (United States) Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States)

Electron excitation energies and photoemission spectra in undoped, solid C[sub 60] are calculated using a quasiparticle approach. The effects of orientational disorder and electron correlations are studied. We find a band gap of 2.15 eV, in good agreement with experiment, and [similar to]1 eV widths for the highest-occupied-molecular-orbital (HOMO) and lowest-unoccupied-molecular-orbital (LUMO) bands. Calculated angle-resolved, inverse photoemission spectra for the LUMO bands show very little angular dependence, explaining recent experimental work on epitaxial thin films. The present results suggest that undoped, solid C[sub 60] is a standard band insulator.

• DOE Contract Number: AC03-76SF00098
• OSTI ID: 6459732
• Journal Information: Physical Review Letters; (United States), Journal Name: Physical Review Letters; (United States) Vol. 71:1; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606* -- Other Materials-- Physical Properties-- (1992-)
CARBON
CORRELATIONS
DISPERSION RELATIONS
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY GAP
FULLERENES
NONMETALS
PHOTOELECTRON SPECTROSCOPY
QUASI PARTICLES
SPECTROSCOPY