Hybrid functional study of band structures of GaAs1-xNx and GaSb1-xNx Alloys

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Virkkala, V.
dc.contributor.author Havu, V.
dc.contributor.author Tuomisto, F.
dc.contributor.author Puska, M.J.
dc.date.accessioned 2017-06-20T11:18:56Z
dc.date.available 2017-06-20T11:18:56Z
dc.date.issued 2012-02
dc.identifier.citation Virkkala , V , Havu , V , Tuomisto , F & Puska , M J 2012 , ' Hybrid functional study of band structures of GaAs 1-x N x and GaSb 1-x N x Alloys ' , Physical Review B , vol. 85 , no. 8 , 085134 , pp. 1-8 . https://doi.org/10.1103/PhysRevB.85.085134 en
dc.identifier.issn 1098-0121
dc.identifier.issn 1550-235X
dc.identifier.other PURE UUID: 79117654-7f7c-4ec3-8676-915c477683d8
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/hybrid-functional-study-of-band-structures-of-gaas1xnx-and-gasb1xnx-alloys(79117654-7f7c-4ec3-8676-915c477683d8).html
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/13500243/PhysRevB.85.085134.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/26969
dc.description.abstract Band structures of GaAs1−xNx and GaSb1−xNx alloys are studied in the framework of the density functional theory within the hybrid functional scheme (HSE06). We find that the scheme gives a clear improvement over the traditional (semi)local functionals in describing, in a qualitative agreement with experiments, the bowing of electron energy band gap in GaAs1−xNx alloys. In the case of GaSb1−xNx alloys, the hybrid functional used makes the study of band structures possible ab initio without any empirical parameter fitting. We explain the trends in the band gap reductions in the two materials that result mainly from the positions of the nitrogen-induced states with respect to the bottoms of the bulk conduction bands. en
dc.format.extent 8
dc.format.extent 1-8
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries PHYSICAL REVIEW B en
dc.relation.ispartofseries Volume 85, issue 8 en
dc.rights openAccess en
dc.subject.other 114 Physical sciences en
dc.subject.other 214 Mechanical engineering en
dc.subject.other 218 Environmental engineering en
dc.subject.other 221 Nanotechnology en
dc.title Hybrid functional study of band structures of GaAs1-xNx and GaSb1-xNx Alloys en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Applied Physics
dc.subject.keyword dft
dc.subject.keyword GaAsN
dc.subject.keyword GaSbN
dc.subject.keyword hybrid functional
dc.subject.keyword 114 Physical sciences
dc.subject.keyword 214 Mechanical engineering
dc.subject.keyword 218 Environmental engineering
dc.subject.keyword 221 Nanotechnology
dc.identifier.urn URN:NBN:fi:aalto-201706205693
dc.identifier.doi 10.1103/PhysRevB.85.085134
dc.type.version publishedVersion


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