Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory

被引：87

作者：

Chen, Wei ^{[1
]}

Pasquarello, Alfredo ^{[1
]}

机构：

[1] Ecole Polytech Fed Lausanne, CSEA, CH-1015 Lausanne, Switzerland

来源：

PHYSICAL REVIEW B | 2012年 / 86卷 / 03期

基金：

瑞士国家科学基金会;

关键词：

OPTICAL-PROPERTIES; GAP; ALAS;

D O I：

10.1103/PhysRevB.86.035134

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We compare band-edge levels as obtained with hybrid functionals and GW perturbation theory for a wide class of materials. For sp-bonded semiconductors, a close agreement is demonstrated. However, deviations for other materials are more significant and range up to 1 eV for the most ionic insulators. These differences stem from the degree of compensation between exchange and correlation contributions which varies among the band-edge states in GW calculations. Consequently, the two schemes might deliver significantly different level alignments in defect and band-offset studies, particularly when involving wide band-gap materials.

引用

页数：6

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