Electronic structure ofA4C60:Joint effect of electron correlation and vibronic interactions | Zendy

Liviu F. Chibotaru | Zendy; A. Ceulemans | Zendy; S. P. Cojocaru | Zendy

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Electronic structure ofA4C60:Joint effect of electron correlation and vibronic interactions

Author(s) -

Liviu F. Chibotaru,

A. Ceulemans,

S. P. Cojocaru

Publication year - 1999

Publication title -

physical review. b, condensed matter

Language(s) - English

Resource type - Journals

eISSN - 1095-3795

pISSN - 0163-1829

DOI - 10.1103/physrevb.59.r12728

Subject(s) - electronic correlation , physics , homo/lumo , quasiparticle , electronic structure , electron , condensed matter physics , quantum mechanics , molecule , superconductivity

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].status: publishe

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