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. Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz
 
research article

Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz

Alkauskas, A.  
•
Pasquarello, Alfredo  orcid-logo
2007
Physica B: Condensed Matter

We compare defect energy levels of point defects in alpha-quartz using density functionals of different accuracy: a standard generalized-gradient-approximation functional and a hybrid functional. The latter is known to improve the description of band gaps through the incorporation of a fraction of Hartree-Fock exchange. The separations between the defect levels are found to be preserved when going from the standard to the more accurate hybrid functional, indicating that they are already well described with the standard functional. We also find that the defect wave functions obtained with the two functionals are very similar. Consequently, the defect energy levels pertaining to the hybrid functional can be obtained through the perturbational method. (C) 2007 Elsevier B.V. All rights reserved.

  • Files
  • Details
  • Versions
  • Metrics
Loading...
Thumbnail Image
Name

Effect of improved band-gap description in density functional theory on defect energy levels α-quartz.pdf

Type

Main Document

Version

Submitted version (Preprint)

Access type

openaccess

License Condition

N/A

Size

253.34 KB

Format

Adobe PDF

Checksum (MD5)

bb9967197bb43ebb4e984da277ebfe0d

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