Ionic metal K sub x C sub 60 : Cohesion and energy bands

Journal Article · Fri Nov 15 00:00:00 EST 1991 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.44.11536· OSTI ID:5057265

Saito, S; Oshiyama, A ^[1]

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1. Fundamental Research Laoratories, NEC Corporation, Miyukigaoka, Tsukuba 305 (Japan)

Microscopic total-energy electronic-structure calculations for K{sub {ital x}}C{sub 60} show that solid C{sub 60} weakly bonded via van der Waals forces is transformed upon potassium doping into a strongly condensed {ital ionic} {ital metal} in which both Madelung and kinetic energies contribute to its large cohesive energy and bulk modulus. We also find that K doping induces lattice contraction which results in nonrigid energy-band modification. The Fermi level for K{sub 3}C{sub 60} is found to be located close to a peak of the density of states.

• OSTI ID: 5057265
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 44:20; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CARBON
FERMI LEVEL
STOICHIOMETRY
VAN DER WAALS FORCES
POTASSIUM ADDITIONS
HIGH-TC SUPERCONDUCTORS
HYBRIDIZATION
LATTICE PARAMETERS
METALS
SUPERCONDUCTIVITY
ALLOYS
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELEMENTS
ENERGY LEVELS
NONMETALS
PHYSICAL PROPERTIES
POTASSIUM ALLOYS
SUPERCONDUCTORS
360603* - Materials- Properties