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Ab initio studies of the structural, electronic, and optical properties of quarternary BxAlyGa1-x-yN compounds

hal.structure.identifierPhysics Department
dc.contributor.authorLARBI, M’hamed
hal.structure.identifierScience and Technology Department
dc.contributor.authorRIANE, Rabah
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F
hal.structure.identifierUniversité Ibn Khaldoun de Tiaret = University of Tiaret
dc.contributor.authorABDICHE, Ahmed
hal.structure.identifierModelling and Simulation in Materials Science Laboratory
dc.contributor.authorDJERMOUNI, Mustapha
hal.structure.identifierPhysico-chimie des Matériaux Avancés
dc.contributor.authorAMERI, Mohamed
hal.structure.identifierPhysics Department
dc.contributor.authorMERABET, Nacera
hal.structure.identifierPhysics Department
dc.contributor.authorOUALDINE, Allel
dc.date.issued2016
dc.identifier.issn0932-0776
dc.description.abstractEnOriginal first-principles calculations were performed to study the structural and electronic properties of quaternary BxAlyGa1–x–yN compounds, using the non-relativistic full-potential linearized augmented plane wave method as employed in the Wien2k code. For the exchange-correlation potential, local density approximation and generalized gradient approximation have been used to calculate theoretical lattice parameters, bulk modulus, and their pressure derivatives. Non-linear variation with compositions x and y of the lattice parameter, bulk modulus, and direct and indirect band gaps have been found. The calculated bowing of the fundamental band gaps is in good agreement with the available experimental and theoretical values.
dc.language.isoen
dc.publisherVerlag der Zeitschrift Fuer Naturforschung
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/
dc.subject.endensity functional theory (DFT)
dc.subject.enelectronic band structure
dc.subject.enoptical properties
dc.subject.ensemiconductors
dc.title.enAb initio studies of the structural, electronic, and optical properties of quarternary BxAlyGa1-x-yN compounds
dc.typeArticle de revue
dc.identifier.doi10.1515/znb-2015-0149
dc.subject.halChimie/Matériaux
dc.subject.halChimie/Chimie inorganique
dc.subject.halChimie/Chimie théorique et/ou physique
bordeaux.journalZeitschrift fur Naturforschung B
bordeaux.page125-134
bordeaux.volume71
bordeaux.issue2
bordeaux.peerReviewedoui
hal.identifierhal-01272803
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01272803v1
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