Orbital disproportionation of conduction-electron density in cubic lattices with threefold degenerate site orbitals

被引:13
作者
Chibotaru, LF
Ceulemans, A
机构
[1] Department of Chemistry, University of Leuven, B-3001 Leuven
来源
PHYSICAL REVIEW B | 1996年 / 53卷 / 23期
关键词
D O I
10.1103/PhysRevB.53.15522
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The instability of a high-symmetry distribution of conduction electrons in t-type orbitals in cubic lattices is investigated within the mean-field approach. All essential bielectronic and one-site vibronic interactions involving the threefold degenerate orbitals are taken into account. It is shown that the degeneracy of the site orbitals may give rise to a special kind of electronic instability, described as orbital disproportionation of the conduction-electron density at each site. The criterion for instability of the cubic band structure with respect to a homogeneous disproportionation, including both spin- and charge-density redistributions, is established. Low-symmetry nuclear distortions may reinforce the tendency for disproportionation of charge density between t orbitals. A model calculation suggests that electronic charge disproportionation may be responsible for the unusual band structure of allcali-metal-doped fullerides.
引用
收藏
页码:15522 / 15528
页数:7
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