liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Accurate defect levels obtained from the HSE06 range-separated hybrid functional
University of Bremen.
University of Bremen.
University of Bremen.
Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
Show others and affiliations
2010 (English)In: PHYSICAL REVIEW B, ISSN 1098-0121, Vol. 81, no 15, 153203- p.Article in journal (Refereed) Published
Abstract [en]

Defect levels are a problem for standard implementations of density-functional theory and the error also influences the energetics. We demonstrate that the HSE06 functional, which describes the electronic structure of all group-IV semiconductors well (including Ge), gives highly accurate charge transition levels, too, if the defect wave function is host related-independent of localization. The degree of fulfilling the generalized Koopmans theorem shows the reliability of the results and the highest-occupied eigenvalue always seems to give the correct vertical ionization energy.

Place, publisher, year, edition, pages
American Physical Society , 2010. Vol. 81, no 15, 153203- p.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-56447DOI: 10.1103/PhysRevB.81.153203ISI: 000277210500007OAI: oai:DiVA.org:liu-56447DiVA: diva2:319265
Note
Original Publication: Peter Deak, Balint Aradi, Thomas Frauenheim, Erik Janzén and Adam Gali, Accurate defect levels obtained from the HSE06 range-separated hybrid functional, 2010, PHYSICAL REVIEW B, (81), 15, 153203. http://dx.doi.org/10.1103/PhysRevB.81.153203 Copyright: American Physical Society http://www.aps.org/ Available from: 2010-05-17 Created: 2010-05-17 Last updated: 2010-05-17

Open Access in DiVA

fulltext(481 kB)431 downloads
File information
File name FULLTEXT01.pdfFile size 481 kBChecksum SHA-512
1d044d283fa2339473b20045760ca39653f5ca207b339c3837bee8d02a0e1c7f9533eb9f300dbd8624f539554f16dcfcec571adeb353aac30ba8a33bd3ceae33
Type fulltextMimetype application/pdf

Other links

Publisher's full text

Authority records BETA

Janzén, Erik

Search in DiVA

By author/editor
Janzén, Erik
By organisation
Semiconductor MaterialsThe Institute of Technology
Engineering and Technology

Search outside of DiVA

GoogleGoogle Scholar
Total: 431 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 116 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf