Electronic structure of A4C60:: Joint effect of electron correlation and vibronic interactions

被引：17

作者：

Chibotaru, LF ^{[1
]}

Ceulemans, A ^{[1
]}

Cojocaru, SP ^{[1
]}

机构：

[1] Univ Louvain, Div Quantum Chem, B-3001 Louvain, Belgium

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.59.R12728

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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].

引用

页码：12728 / 12731

页数：4

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