Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon
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© 1998 American Physical Society (APS). This is the accepted version of the following article: Puska, M. J. & Pöykkö, S. & Pesola, M. & Nieminen, Risto M. 1998. Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon. Physical Review B. Volume 58, Issue 3. 1318-1325. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.58.1318, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.58.1318.
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
1998
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Mcode
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Language
en
Pages
1318-1325
Series
Physical Review B, Volume 58, Issue 3
Abstract
The convergence of first-principles supercell calculations for defects in semiconductors is studied with the vacancy in bulk Si as a test case. The ionic relaxations, defect formation energies, and ionization levels are calculated for supercell sizes of up to 216 atomic sites using several k-point meshes in the Brillouin-zone integrations. The energy dispersion, inherent for the deep defect states in the supercell approximation, and the long range of the ionic relaxations are shown to postpone the convergence so that conclusive results for the physical properties cannot be obtained before the supercell size is of the order of 128–216 atomic sites.Description
Keywords
semiconductors, defects, ionic relaxations
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Citation
Puska, M. J. & Pöykkö, S. & Pesola, M. & Nieminen, Risto M. 1998. Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon. Physical Review B. Volume 58, Issue 3. 1318-1325. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.58.1318.