Density-functional calculations of defect formation energies using the supercell method: Brillouin-zone sampling

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorShim, Jihye
dc.contributor.authorLee, Eok-Kyun
dc.contributor.authorLee, Young Joo
dc.contributor.authorNieminen, Risto M.
dc.contributor.departmentTeknillisen fysiikan laitosfi
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.schoolPerustieteiden korkeakoulufi
dc.contributor.schoolSchool of Scienceen
dc.date.accessioned2015-07-28T09:03:16Z
dc.date.available2015-07-28T09:03:16Z
dc.date.issued2005
dc.description.abstractUsing the DFT supercell method, the BZ sampling error in the formation energy and atomic structure are investigated for vacancy and interstitial defects in diamond and silicon. We find that the k-point sampling errors in the total energy vary considerably depending on the charge state and defect type without systematic cancellation, even for the same size of supercell. The error in the total energy increases with decreasing electronic perturbation of the defect system relative to the perfect bulk; this effect originates in the localization of electronic states due to the symmetry reduction induced by the presence of a defect. The error in the total energy is directly transferred to the formation energy, and consequently changes the thermodynamic stability of charge states and shifts the ionization levels. In addition, in force calculations and atomic structure determinations, the k-point sampling error is observed to increase as the charge becomes more negative. The Γ-point sampling results in erroneously large relaxation of the four atoms surrounding a vacancy in diamond. We suggest that stronger repulsions between electrons occupying degenerate defect levels at Γ-point compared to those occupying split energy levels at other k points induces larger atomic movements.en
dc.description.versionPeer revieweden
dc.format.extent245204/1-7
dc.format.mimetypeapplication/pdfen
dc.identifier.citationShim, Jihye & Lee, Eok-Kyun & Lee, Young Joo & Nieminen, Risto M. 2005. Density-functional calculations of defect formation energies using the supercell method: Brillouin-zone sampling. Physical Review B. Volume 71, Issue 24. 245204/1-7. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.71.245204.en
dc.identifier.doi10.1103/physrevb.71.245204
dc.identifier.issn1550-235X (electronic)
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/17295
dc.identifier.urnURN:NBN:fi:aalto-201507283923
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.ispartofseriesPhysical Review Ben
dc.relation.ispartofseriesVolume 71, Issue 24
dc.rights© 2005 American Physical Society (APS). This is the accepted version of the following article: Shim, Jihye & Lee, Eok-Kyun & Lee, Young Joo & Nieminen, Risto M. 2005. Density-functional calculations of defect formation energies using the supercell method: Brillouin-zone sampling. Physical Review B. Volume 71, Issue 24. 245204/1-7. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.71.245204, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.245204.en
dc.rights.holderAmerican Physical Society (APS)
dc.subject.keyworddiamonden
dc.subject.keywordsiliconen
dc.subject.keywordformation energyen
dc.subject.keywordatomic structureen
dc.subject.keywordDFT supercell methoden
dc.subject.otherPhysicsen
dc.titleDensity-functional calculations of defect formation energies using the supercell method: Brillouin-zone samplingen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.dcmitypetexten
dc.type.versionFinal published versionen
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