Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • 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
Finite-size scaling as a cure for supercell approximation errors in calculations of neutral native defects in InP
KTH, School of Information and Communication Technology (ICT), Material Physics.
2004 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 70, no 19, 195202- p.Article in journal (Refereed) Published
Abstract [en]

The relaxed and unrelaxed formation energies of neutral antisites and interstitial defects in InP are calculated using ab initio density functional theory and simple cubic supercells of up to 512 atoms. The finite-size errors in the formation energies of all the neutral defects arising from the supercell approximation are examined and corrected for using finite-size scaling methods, which are shown to be a very promising approach to the problem. Elastic errors scale linearly, while the errors arising from charge multipole interactions between the defect and its images in the periodic boundary conditions have a linear plus a higher order term, for which a cubic provides the best fit. These latter errors are shown to be significant even for neutral defects. Instances are also presented where even the 512 atom supercell is not sufficiently converged. Instead, physically relevant results can be obtained only by finite-size scaling the results of calculations in several supercells, up to and including the 512 atom cell and in extreme cases possibly even including the 1000 atom supercell.

Place, publisher, year, edition, pages
2004. Vol. 70, no 19, 195202- p.
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-40318DOI: 10.1103/PhysRevB.70.195202ISI: 000225477800064Scopus ID: 2-s2.0-12444300094OAI: oai:DiVA.org:kth-40318DiVA: diva2:441301
Note
QC 20110915Available from: 2011-09-15 Created: 2011-09-14 Last updated: 2017-12-08Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Castleton, C W M
By organisation
Material Physics
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Materials Engineering

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 27 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • 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