Title: Electronic structure of A(4)C(60): Joint effect of electron correlation and vibronic interactions
Authors: Chibotaru, Liviu ×
Ceulemans, Arnout
Cojocaru, SP #
Issue Date: 15-May-1999
Publisher: Published by the American Physical Society through the American Institute of Physics
Series Title: Physical Review B, Condensed Matter and Materials Physics vol:59 issue:20 pages:R12728-R12731
Abstract: Effects of electron correlation, intrasite vibronic interaction, and merohedral disorder on the electronic structure of K4C60 are investigated with a model approach taking into account all essential interactions in the lowest unoccupied molecular orbital (LUMO) band. The self-energy was calculated within the GW approximation with self-consistency after the quasiparticle Green function starting from Hartree-Fock band structure. The insulating state arises due to interorbital charge disproportionation within the LUMO band while the band gap is strongly reduced by effects of long-range electron correlation. The results of the calculations are in reasonable agreement with experiment, providing evidence for a Jahn-Teller induced transition from a Mott-Hubbard to a band insulator state. [S0163-1829(99)51020-5].
ISSN: 2469-9950
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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