First-principles calculation of positron lifetimes and affinities in perfect and imperfect transition-metal carbides and nitrides

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dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorPuska, Martti J.
dc.contributor.authorSob, M.
dc.contributor.authorBrauer, G.
dc.contributor.authorKorhonen, T.
dc.contributor.departmentTeknillisen fysiikan laitosfi
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.schoolPerustieteiden korkeakoulufi
dc.contributor.schoolSchool of Scienceen
dc.date.accessioned2015-09-19T09:01:35Z
dc.date.available2015-09-19T09:01:35Z
dc.date.issued1994
dc.description.abstractFirst-principles electronic structure and positron-state calculations for transition-metal carbides and nitrides are performed. Perfect NaCl structures as well as structures with metal or carbon/nitrogen vacancies are considered. The positron affinities and lifetimes are determined. The trends are discussed and the results are compared with recent positron lifetime measurements for group-IV and -V refractory metal carbides. The present analysis suggests, contradictory to an earlier interpretation, that positrons are trapped and annihilated at both carbon and metal vacancies. The concentration of metal vacancies detected by positron annihilation methods is probably very low, below the sensitivity limit of other experimental methods.en
dc.description.versionPeer revieweden
dc.format.extent10947-10957
dc.format.mimetypeapplication/pdfen
dc.identifier.citationPuska, Martti J. & Sob, M. & Brauer, G. & Korhonen, T. 1994. First-principles calculation of positron lifetimes and affinities in perfect and imperfect transition-metal carbides and nitrides. Physical Review B. Volume 49, Issue 16. 10947-10957. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.49.10947.en
dc.identifier.doi10.1103/physrevb.49.10947
dc.identifier.issn1550-235X (electronic)
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/17847
dc.identifier.urnURN:NBN:fi:aalto-201509184446
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.ispartofseriesPhysical Review Ben
dc.relation.ispartofseriesVolume 49, Issue 16
dc.rights© 1994 American Physical Society (APS). This is the accepted version of the following article: Puska, Martti J. & Sob, M. & Brauer, G. & Korhonen, T. 1994. First-principles calculation of positron lifetimes and affinities in perfect and imperfect transition-metal carbides and nitrides. Physical Review B. Volume 49, Issue 16. 10947-10957. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.49.10947, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.49.10947.en
dc.rights.holderAmerican Physical Society (APS)
dc.subject.keywordpositron annihilationen
dc.subject.keywordelectronic structureen
dc.subject.keywordtransition metal carbideen
dc.subject.keywordtransition metal nitrideen
dc.subject.otherPhysicsen
dc.titleFirst-principles calculation of positron lifetimes and affinities in perfect and imperfect transition-metal carbides and nitridesen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.dcmitypetexten
dc.type.versionFinal published versionen
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