The band structure of diamond

被引：33

作者：

Calzaferri, G

Rytz, R

机构：

[1] Institute for Inorganic and Physical Chemistry, University of Berne, CH-3000 Bern 9

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 26期

关键词：

D O I：

10.1021/jp960840t

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Within the extended-Huckel theory we present the influence of carbon 3s orbitals on the band structure of diamond. 3s orbitals are shown to account for the indirect band gap. The results of EHMO-ASED (atom superposition and electron delocalization) calculations agree well with orthogonalized plane-wave (OPW), pseudopotential, and ab initio studies; bond length and bulk modulus are nicely reproduced. For comparison, calculated bond lengths for a few selected hydrocarbons and for C-60 are included.

引用

页码：11122 / 11124

页数：3

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