IONIC METAL KXC60 - COHESION AND ENERGY-BANDS

被引：120

作者：

SAITO, S

OSHIYAMA, A

机构：

[1] Fundamental Research Laoratories, NEC Corporation, Tsukuba 305, Miyukigaoka

来源：

PHYSICAL REVIEW B | 1991年 / 44卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.44.11536

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Microscopic total-energy electronic-structure calculations for K(x)C60 show that solid C60 weakly bonded via van der Waals forces is transformed upon potassium doping into a strongly condensed ionic metal in which both Madelung and kinetic energies contribute to its large cohesive energy and bulk modulus. We also find that K doping induces lattice contraction which results in nonrigid energy-band modification. The Fermi level for K3C60 is found to be located close to a peak of the density of states.

引用

页码：11536 / 11539

页数：4

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