Intramolecular charge disproportionation and the band structure of A(3)C(60) superconductors

被引：25

作者：

Ceulemans, A

Chibotaru, LF

Cimpoesu, F

机构：

[1] Department of Chemistry, University of Leuven, Leuven, B-3001

来源：

PHYSICAL REVIEW LETTERS | 1997年 / 78卷 / 19期

关键词：

D O I：

10.1103/PhysRevLett.78.3725

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Realistic electronic model calculations provide convincing evidence for intramolecular charge disproportionation of the LUMO (lowest unoccupied molecular orbitals) band structure in the <Fm(3)over bar m> family of A(3)C(60) (A = K, Rb, Cs) superconductors. The conventional LUMO band splits into three similar subbands showing an overall occupied bandwidth of 1 eV and a steep decrease of the density of states at the Fermi level when the band population deviates from half filling. The disproportionation effect results also in nonzero Jahn-Teller distortions, inhomogeneous charge distribution among carbon atoms, and low frequency reorientation modes of Jahn-Teller distortions on each fullerene sites.

引用

页码：3725 / 3728

页数：4

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