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review article

First-principles determination of defect energy levels through hybrid density functionals and GW

Chen, Wei  
•
Pasquarello, Alfredo  
2015
Journal of Physics: Condensed Matter

In this topical review, we discuss recent progress in electronic-structure methods for calculating defect energy levels in semiconductors and insulators. We concentrate mainly on two advanced electronic-structure schemes, namely hybrid density functional theory and many-body perturbation theory in the GW approximation. These two schemes go beyond standard density functional theory in the semilocal approximation providing a more realistic description of band gaps. In particular, we address important aspects underlying the GW scheme and highlight the correspondence between the defect levels as obtained in the various schemes. We further assess the quality of the band-edge positions determined with hybrid functionals and GW through the calculation of band-offsets at semiconductor heterojunctions and of ionization potentials at semiconductor surfaces.

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Type
review article
DOI
10.1088/0953-8984/27/13/133202
Web of Science ID

WOS:000351295600004

Author(s)
Chen, Wei  
Pasquarello, Alfredo  
Date Issued

2015

Publisher

Institute of Physics

Published in
Journal of Physics: Condensed Matter
Volume

27

Issue

13

Article Number

133202

Subjects

defects

•

electronic structure

•

GW

•

hybrid density functionals

•

DFT

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
May 29, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/114286
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