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First-principles study of fully relaxed vacancies in GaAs

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Laasonen, K.
dc.contributor.author Nieminen, Risto
dc.contributor.author Puska, M. J.
dc.date.accessioned 2018-05-22T14:52:35Z
dc.date.available 2018-05-22T14:52:35Z
dc.date.issued 1992-02-15
dc.identifier.citation Laasonen , K , Nieminen , R & Puska , M J 1992 , ' First-principles study of fully relaxed vacancies in GaAs ' , Physical Review B , vol. 45 , no. 8 , pp. 4122-4130 . https://doi.org/10.1103/PhysRevB.45.4122 en
dc.identifier.issn 0163-1829
dc.identifier.issn 1550-235X
dc.identifier.other PURE UUID: f121c37a-0b61-49ba-b98c-8e9788afb960
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/f121c37a-0b61-49ba-b98c-8e9788afb960
dc.identifier.other PURE LINK: http://www.scopus.com/inward/record.url?scp=0000801251&partnerID=8YFLogxK
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/14711378/PhysRevB.45.4122.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/31258
dc.description.abstract The structural and electronic properties of vacancies in GaAs have been studied using ab initio molecular dynamics. The atomic structures of vacancies in different charge states have been optimized by using a simulated-annealing procedure. The neighbor-atom relaxations are modest for neutral, singly negative, and doubly negative Ga vacancies as well as for the neutral As vacancy. In the case of singly and doubly negative As vacancies, very strong inward relaxations are found. These inward relaxations almost recover the fourfold coordination of the neighboring Ga atoms of the vacancy. The analysis of recent positron-annihilation experimental data is discussed in the light of these results. en
dc.format.extent 9
dc.format.extent 4122-4130
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 45, issue 8 en
dc.rights openAccess en
dc.title First-principles study of fully relaxed vacancies in GaAs en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Applied Physics
dc.identifier.urn URN:NBN:fi:aalto-201805222698
dc.identifier.doi 10.1103/PhysRevB.45.4122
dc.type.version publishedVersion

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