An ab initio estimate of correlation effects on the band gap of covalent semiconductors: diamond and silicon

被引：30

作者：

Albrecht, M

Fulde, P

Stoll, H

机构：

[1] Max Planck Inst PHys Komplexer Syst, D-01187 Dresden, Germany

[2] Univ Stuttgart, Inst Theoret Chem, D-70550 Stuttgart, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 319卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(00)00137-8

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：

An ab initio scheme, which has previously been used to determine electron-correlation effects on valence-band splittings in semiconductors, is extended to yield the correlation-induced shift of the upper valence-band edge in diamond and silicon. Assuming that the processes of removing/adding one electron from/to the solid causes symmetric correlation effects, this information allows for an estimate of correlation contributions to band gaps. Reasonable agreement with experiment is obtained. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：355 / 362

页数：8

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