Ab initio study of point defects in CdF2

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Mattila, T.
dc.contributor.author Pöykkö, S.
dc.contributor.author Nieminen, Risto M.
dc.date.accessioned 2015-08-12T09:02:23Z
dc.date.available 2015-08-12T09:02:23Z
dc.date.issued 1997
dc.identifier.citation Mattila, T. & Pöykkö, S. & Nieminen, Risto M. 1997. Ab initio study of point defects in CdF2. Physical Review B. Volume 56, Issue 24. 15665-15671. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.56.15665. en
dc.identifier.issn 1550-235X (electronic)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17398
dc.description.abstract The plane-wave pseudopotential method is used to study point defects in CdF2. We present comprehensive results for the native defects as well as for dominant impurities. In addition to Fi, VCd and OF were found to be easily formed compensating acceptors. For In and Ga impurities the experimentally observed large Stokes shift could not be established, and the results rule out symmetric atomic relaxation as the mechanism leading to the bistable behavior. The limitations of the present approach utilizing density-functional theory and the local-density approximation in the case of ionic materials are addressed. en
dc.format.extent 15665-15671
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 56, Issue 24
dc.rights © 1997 American Physical Society (APS). This is the accepted version of the following article: Mattila, T. & Pöykkö, S. & Nieminen, Risto M. 1997. Ab initio study of point defects in CdF2. Physical Review B. Volume 56, Issue 24. 15665-15671. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.56.15665, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.56.15665. en
dc.subject.other Physics en
dc.title Ab initio study of point defects in CdF2 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 cadmium fluoride en
dc.subject.keyword defects en
dc.identifier.urn URN:NBN:fi:aalto-201508124010
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.56.15665
dc.type.version Final published version en


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