METALLIC AND SEMICONDUCTING PHASES OF METAL-DOPED FULLERIDES

被引：13

作者：

TUREK, I

HAFNER, J

机构：

[1] Institut für Theoretische Physik, Technische Universität Wien, A-1040 Wien

来源：

PHYSICAL REVIEW B | 1993年 / 48卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.48.14925

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present first-principles calculations of the electronic structure of crystalline fullerite (C-60) and of several metal-doped A(x)C(60) fullerides (A =K,Ca,Sr,Ba and x = 3, and Ca5C60). Whereas the alkali-metal-doped A(3)C(60) phases are metallic for A =K,Rb,Cs, the alkaline-earth-doped A(3)C(60) fullerides with A =Ca,Sr,Ba are narrow-gap semiconductors. This corresponds to complete electron transfers to the C-60 molecules and the formation of C-60(6-) hexa-anions. The Ca5C60 phase is metallic and shows a strong hybridization of the Ca ions over the tetrahedral and octahedral interstices of the face-centered cubic lattice of the C-60 molecules. Detailed calculations of the photoemission and inverse photoemission spectra are presented.

引用

页码：14925 / 14935

页数：11

共 57 条

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