Metallic and semiconducting phases of metal-doped fullerides
- Institut fuer Theoretische Physik, Technische Universitaet Wien, Wiedner Hauptstrasse 8-10, A-1040 Wien (Austria)
We present first-principles calculations of the electronic structure of crystalline fullerite (C[sub 60]) and of several metal-doped [ital A][sub [ital x]]C[sub 60] fullerides ([ital A]=K,Ca,Sr,Ba and [ital x]=3, and Ca[sub 5]C[sub 60]). Whereas the alkali-metal-doped [ital A][sub 3]C[sub 60] phases are metallaic for [ital A]=K,Rb,Cs, the alkaline-earth-doped [ital A][sub 3]C[sub 60] fullerides with [ital A]=Ca,Sr,Ba are narrow-gap semiconductors. This corresponds to complete electron transfers to the C[sub 60] molecules and the formation of C[sub 60][sup 6[minus]] hexa-anions. The Ca[sub 5]C[sub 60] phase is metallic and shows a strong hybridization of the Ca ions over the tetrahedral and octahedral interstices of the face-centered cubic lattice of the C[sub 60] molecules. Detailed calculations of the photoemission and inverse photoemission spectra are presented.
- OSTI ID:
- 5527072
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 48:20; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360606 -- Other Materials-- Physical Properties-- (1992-)
360607* -- Other Materials-- Superconducting Properties-- (1992-)
ALKALI METAL COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
BARIUM COMPOUNDS
CALCIUM COMPOUNDS
CARBON
CRYSTAL DOPING
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
ELEMENTS
EMISSION
FULLERENES
HYBRIDIZATION
MATERIALS
NONMETALS
ORGANIC SEMICONDUCTORS
PHOTOEMISSION
PHYSICAL PROPERTIES
POTASSIUM COMPOUNDS
SECONDARY EMISSION
SEMICONDUCTOR MATERIALS
STRONTIUM COMPOUNDS
SUPERCONDUCTIVITY