Electronic structure of III-V's semiconductors from B3LYP and PBE0 functionals

被引：0

作者：

Tomic, S. ^{[1
]}

Harrison, N. M. ^{[1
]}

机构：

[1] STFC Daresbury Lab, Warrington WA4 4AD, Cheshire, England

来源：

PHYSICS OF SEMICONDUCTORS | 2009年 / 1199卷

关键词：

Semiconductor bulk; electronic structure; density functional theory; APPROXIMATIONS; FREQUENCIES;

D O I：

暂无

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

Details of the band gaps within semiconductor materials are of paramount importance to a wide range of technological applications. We present the results of two hybrid exchange, B3LYP and PBE0, approximations to density functional theory for the band gaps of zinc-blend and wurtzite structured III-V materials. Agreement with experimentally derived band gaps at characteristic points in the first Brillouin zone is at least as good as that obtained with correlated calculations, perturbation theories and screened exchange functionals. Using experimental lattice constancies for unite cells we conclude that B3LYP functional provides results on energy gaps that are close to experimental values than with PBE0.

引用

页码：65 / 66

页数：2

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