Role of alkali atoms in A4C60

被引：27

作者：

Gunnarsson, O ^{[1
]}

Erwin, SC

Koch, E

Martin, RM

机构：

[1] Max Planck Inst Festkorperforsch, D-70506 Stuttgart, Germany

[2] USN, Res Lab, Complex Syst Theory Branch, Washington, DC 20375 USA

[3] Univ Illinois, Dept Phys, Urbana, IL 61801 USA

来源：

PHYSICAL REVIEW B | 1998年 / 57卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.57.2159

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We show that hopping via alkali atoms plays an important role for the t(1u) band of A(4)C(60) (A = K, Rb), in strong contrast to A(3)C(60) Thus the t(1u) band is broadened by more than 40% by the presence of the alkali atoms. The difference between A(4)C(60) and A(3)C(60) is in particular due to the less symmetric location of the alkali atoms in A(4)C(60). We present tight-binding and ab initio band-structure calculations to support our conclusions.

引用

页码：2159 / 2162

页数：4

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