Reliability of Hybrid Functionals in Predicting Band Gaps

被引：132

作者：

Jain, Manish ^{[1
,2
]}

Chelikowsky, James R. ^{[3
,4
]}

Louie, Steven G. ^{[1
,2
]}

机构：

[1] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA

[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA

[3] Univ Texas Austin, Ctr Computat Mat, Inst Computat Engn & Sci, Dept Phys, Austin, TX 78712 USA

[4] Univ Texas Austin, Ctr Computat Mat, Inst Computat Engn & Sci, Dept Chem Engn, Austin, TX 78712 USA

来源：

PHYSICAL REVIEW LETTERS | 2011年 / 107卷 / 21期

基金：

美国国家科学基金会;

关键词：

ELECTRON CORRELATION; DENSITY FUNCTIONALS; OPTICAL-TRANSITIONS; EXACT EXCHANGE; ABSORPTION; SURFACE; ENERGIES; EXCITONS; SPECTRUM; MODEL;

D O I：

10.1103/PhysRevLett.107.216806

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We show that orbital energies from existing hybrid functionals do not give reliable band gaps. Even if a functional yields a good bulk gap, it in general does not provide accurate gaps in different structural configurations, e. g., surfaces or nanostructures. For example, none of the popular hybrid functionals adequately describe the surface-state gap of the Si(111)-(2 x 1) surface. For graphene nanoribbons, some hybrid functionals give good optical gaps (neglecting strong excitonic effects), but not quasiparticle gaps. In both cases, there are strong variations from different hybrid functionals.

引用

页数：5

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