uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • 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
Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics IV.
Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics IV. (Condensed Matter Theory)
Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics IV. (Condensed Matter Theory)
2006 (English)In: Physical Review B, Vol. 73, no 035215, 11- p.Article in journal (Refereed) Published
Abstract [en]

The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that (a) the leading finite size errors are inverse linear and inverse cubic in the supercell size and (b) finite size scaling over a series of supercells gives reliable isolated charged defect formation energies to around +-0.05 eV. The scaled results are used to test three correction methods. The Makov-Payne method is insufficient, but combined with the scaling parameters yields an ab initio dielectric constant of 11.6+-4.1 for InP. Gamma point corrections for defect level dispersion are completely incorrect, even for shallow levels, but realigning the total potential in real-space between defect and bulk cells actually corrects the electrostatic defect-defect interaction errors as well. Isolated defect energies to +-0.1 eV are then obtained using a 64 atom supercell, though this does not improve for larger cells. Finally, finite size scaling of known dopant levels shows how to treat the band gap problem: in < or = 200 atom supercells with no corrections, continuing to consider levels into the theoretical conductin band (extended gap) comes closest to experiment. However, for larger cells or when supercell approximation errors are removed, a scissors scheme stretching the theoretical band gap onto the experimental one is in fact correct.

Place, publisher, year, edition, pages
2006. Vol. 73, no 035215, 11- p.
Keyword [en]
Semiconductor defects, DFT, theory, InP, supercell approximation errors
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-77612OAI: oai:DiVA.org:uu-77612DiVA: diva2:105524
Available from: 2006-03-15 Created: 2006-03-15 Last updated: 2011-01-11

Open Access in DiVA

No full text

Other links

http://www.aps.org

Authority records BETA

Castleton, ChristopherHöglund, AndreasMirbt, Susanne

Search in DiVA

By author/editor
Castleton, ChristopherHöglund, AndreasMirbt, Susanne
By organisation
Physics IVDepartment of Physics
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric score

urn-nbn
Total: 520 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • 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