Electronic structures of K sub 3 C sub 60 , RbK sub 2 C sub 60 , Rb sub 2 KC sub 60 , Rb sub 3 C sub 60 , Rb sub 2 CsC sub 60 , and Cs sub 3 C sub 60 crystals

Journal Article · Tue Sep 01 00:00:00 EDT 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.46.6572· OSTI ID:7265970

Huang, M; Xu, Y; Ching, W Y ^[1]

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1. Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States)

The electronic structures of K{sub 3}C{sub 60}, RbK{sub 2}C{sub 60}, Rb{sub 2}KC{sub 60}, Rb{sub 3}C{sub 60}, Rb{sub 2}CsC{sub 60}, and Cs{sub 3}C{sub 60} in the fcc lattice are calculated by means of a first-principles orthogonalized linear combination of atomic orbitals method. The band structures and the density of states for these six isoelectronic crystals are all very similar. High numerical precision is achieved by employing a large number of {bold k} points in the 1/24 of the Brillouin zone. The minute difference in the density of states at the Fermi level {ital E}{sub {ital F}}, {ital N}({ital E}{sub {ital F}}), is delineated and carefully analyzed. With the exception of the hypothetical Cs{sub 3}C{sub 60}, there exists an approximate linear relationship between {ital N}({ital E}{sub {ital F}}) and the lattice constant with a slope of 14 states/eV C{sub 60} per A. Using the electron-phonon coupling parameters suggested by Schluter {ital et} {ital al}. and the usual McMillan formula, the superconducting temperatures for these crystals are estimated for a range of parameters. The set of parameters that yield {ital T}{sub {ital c}} in best overall agreement with the experimental values for the first five crystals are identified. Our results are also compared with other current theoretical calculations.

• DOE Contract Number: FG02-84ER45170
• OSTI ID: 7265970
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 46:10; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
FULLERENES
ELECTRONIC STRUCTURE
CESIUM ADDITIONS
ELECTRON-PHONON COUPLING
FCC LATTICES
POTASSIUM ADDITIONS
RUBIDIUM ADDITIONS
SUPERCONDUCTIVITY
TRANSITION TEMPERATURE
ALLOYS
CARBON
CESIUM ALLOYS
COUPLING
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELEMENTS
NONMETALS
PHYSICAL PROPERTIES
POTASSIUM ALLOYS
RUBIDIUM ALLOYS
THERMODYNAMIC PROPERTIES
360606* - Other Materials- Physical Properties- (1992-)
360607 - Other Materials- Superconducting Properties- (1992-)