ELECTRONIC-STRUCTURE OF SI-46 AND NA2BA6SI46

被引：155

作者：

SAITO, S ^{[1
]}

OSHIYAMA, A ^{[1
]}

机构：

[1] NEC CORP LTD, FUNDAMENTAL RES LABS, TSUKUBA, IBARAKI 305, JAPAN

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.51.2628

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study solids of Si20 fullerenes, Si46 and Na2Ba6Si46, in the framework of density-functional theory. The electronic structure of Si46 is remarkably different from that of the diamond Si lattice due to its pentagonal network. The valence-band top becomes deeper, resulting in a narrow valence-band width and a wide fundamental gap. Also, another gap appears within the valence bands. In the Na- and Ba-codoped phase, Ba states show strong hybridization with Si46 states giving a very high Fermi-level density of states, which should be of essential importance for the superconductivity observed in NaxBaySi46. © 1995 The American Physical Society.

引用

页码：2628 / 2631

页数：4

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