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Structural and electronic properties of zinc blende-type nitrides BxAl1–xN

hal.structure.identifierModelling and Simulation in Materials Science Laboratory
dc.contributor.authorRIANE, Rabah
hal.structure.identifierModelling and Simulation in Materials Science Laboratory
dc.contributor.authorBOUSSAHL, Zouaoui
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierModelling and Simulation in Materials Science Laboratory
dc.contributor.authorZAOUI, Ali
dc.date.issued2008
dc.identifier.issn0932-0776
dc.description.abstractEnFirst principles total energy calculations were carried out to investigate structural and electronic properties of zinc blende-type AlN, BN and BxAl1−xN solid solutions. We have calculated the lattice parameters, bulk modulus, pressure derivative, and BxAl1−xN band-gap energy for zinc blende-type crystals of the compositions x = 0, 0.25, 0.5, 0.75, 1. The results show that the direct energy gap Γv15 -> →Γc 1 shows a strong nonlinear dependence on the concentration x. For high boron contents (x > 0.71), these materials have a phase transition from direct-gap semiconductors to indirect-gap semiconductors (Γv15 -> Xc1). This essential feature indicates that these materials should have very good optical properties at high concentrations of boron compared to those of AlN. Further discussions concern a comparison of our results with results obtained with other available theoretical and experimental methods.
dc.language.isoen
dc.publisherVerlag der Zeitschrift Fuer Naturforschung
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/
dc.subject.enDFT
dc.subject.enWide-gap Semiconductors
dc.subject.enFP-LAPW
dc.title.enStructural and electronic properties of zinc blende-type nitrides BxAl1–xN
dc.typeArticle de revue
dc.identifier.doi10.1515/znb-2008-0909
dc.subject.halChimie/Matériaux
bordeaux.journalZeitschrift fur Naturforschung B
bordeaux.page1069-1076
bordeaux.volume63
bordeaux.issue9
bordeaux.peerReviewedoui
hal.identifierhal-00319772
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00319772v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Zeitschrift%20fur%20Naturforschung%20B&rft.date=2008&rft.volume=63&rft.issue=9&rft.spage=1069-1076&rft.epage=1069-1076&rft.eissn=0932-0776&rft.issn=0932-0776&rft.au=RIANE,%20Rabah&BOUSSAHL,%20Zouaoui&MATAR,%20Samir%20F.&ZAOUI,%20Ali&rft.genre=article


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