Convergence of density and hybrid functional defect calculations for compound semiconductors

被引：102

作者：

Peng, Haowei ^{[1
]}

Scanlon, David O. ^{[2
,3
]}

Stevanovic, Vladan ^{[1
,4
]}

Vidal, Julien ^{[5
]}

Watson, Graeme W. ^{[6
,7
]}

Lany, Stephan ^{[1
]}

机构：

[1] Natl Renewable Energy Lab, Golden, CO 80401 USA

[2] UCL, Kathleen Lonsdale Mat Chem, Dept Chem, London WC1H 0AJ, England

[3] Diamond Light Source Ltd, Didcot OX11 0DE, Oxon, England

[4] Colorado Sch Mines, Dept Phys, Golden, CO 80401 USA

[5] Chim ParisTech, EDF R&D, UMR CNRS 7174, IRDEP, F-78401 Chatou, France

[6] Univ Dublin Trinity Coll, Sch Chem, Dublin 2, Ireland

[7] Univ Dublin Trinity Coll, CRANN, Dublin 2, Ireland

来源：

PHYSICAL REVIEW B | 2013年 / 88卷 / 11期

基金：

英国工程与自然科学研究理事会;

关键词：

EXCHANGE; ENERGY;

D O I：

10.1103/PhysRevB.88.115201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Recent revisions of defect formation energy calculations based on bandgap corrected hybrid functionals have raised concerns about the validity of earlier results based on standard density functionals and about the reliability of the theoretical prediction of electrical properties in semiconductor materials in general. We show here that a close agreement between the two types of functionals can be achieved by determining appropriate values for the electronic and atomic reference energies, thereby mitigating uncertainties associated with the choice of the underlying functional.

引用

页数：7

共 47 条

[31] Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe2O3 [J].