Computational study of interstitial oxygen and vacancy-oxygen complexes in silicon

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Pesola, M.
dc.contributor.author von Boehm, J.
dc.contributor.author Mattila, T.
dc.contributor.author Nieminen, Risto M.
dc.date.accessioned 2015-08-12T09:01:22Z
dc.date.available 2015-08-12T09:01:22Z
dc.date.issued 1999
dc.identifier.citation Pesola, M. & von Boehm, J. & Mattila, T. & Nieminen, Risto M. 1999. Computational study of interstitial oxygen and vacancy-oxygen complexes in silicon. Physical Review B. Volume 60, Issue 16. 11449-11463. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.60.11449. en
dc.identifier.issn 1550-235X (electronic)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17384
dc.description.abstract The formation and binding energies, the ionization levels, the structures, and the local vibrations of Oi, O2i, O3i, VO, VO2, and V2O (V=vacancy) in silicon are calculated using a self-consistent total-energy pseudopotential method. The most important results are as follows: The ionization levels and associated structures are given for VO and V2O as well as the local vibration modes for the negative charge states of VO. The experimental frequency of Oi at 517 cm−1 is associated tentatively with an oxygen-induced silicon mode of weakly interacting Oi’s. We find two competing structures for O2i: the staggered configuration and the skewed Oi−Si−Si−Oi configuration with the binding energies of 0.2 and 0.1 eV, respectively. The experimental frequencies of O2i at 1060, 1012, 690, and 556 cm−1 are found to originate from the staggered O2i. The experimental frequency of O2i at 1105 cm−1 is found to originate from the skewed Oi−Si−Si−Oi configuration of O2i. The calculated effects of pressure on the structures and local vibration frequencies (Grüneisen parameters) of Oi and O2i are presented. en
dc.format.extent 11449-11463
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 60, Issue 16
dc.rights © 1999 American Physical Society (APS). This is the accepted version of the following article: Pesola, M. & von Boehm, J. & Mattila, T. & Nieminen, Risto M. 1999. Computational study of interstitial oxygen and vacancy-oxygen complexes in silicon. Physical Review B. Volume 60, Issue 16. 11449-11463. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.60.11449, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.60.11449. en
dc.subject.other Physics en
dc.title Computational study of interstitial oxygen and vacancy-oxygen complexes in silicon en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword silicon en
dc.subject.keyword formation en
dc.subject.keyword binding energies en
dc.subject.keyword ionization levels en
dc.subject.keyword structures en
dc.subject.keyword local vibrations en
dc.identifier.urn URN:NBN:fi:aalto-201508113996
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.60.11449
dc.type.version Final published version en


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