Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Defect energy levels in density functional calculations: Alignment and band gap problem
 
research article

Defect energy levels in density functional calculations: Alignment and band gap problem

Alkauskas, A.
•
Broqvist, P.  
•
Pasquarello, Alfredo  
2008
Physical Review Letters

For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study describes how calculated defect levels shift when the band gap approaches the experimental value. When suitably aligned, defect levels obtained from total-energy differences correspond closely, showing average shifts of at most 0.2 eV irrespective of band gap. Systematic deviations from ideal alignment increase with the extent of the defect wave function. A guideline for comparing calculated and experimental defect levels is provided.

  • Details
  • Metrics
Type
research article
DOI
10.1103/PhysRevLett.101.046405
Web of Science ID

WOS:000258427100040

Author(s)
Alkauskas, A.
Broqvist, P.  
Pasquarello, Alfredo  
Date Issued

2008

Published in
Physical Review Letters
Volume

101

Issue

4

Article Number

046405

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43535
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés