Structural and electronic properties of zinc blende-type nitrides BxAl1–xN
| hal.structure.identifier | Modelling and Simulation in Materials Science Laboratory | |
| dc.contributor.author | RIANE, Rabah | |
| hal.structure.identifier | Modelling and Simulation in Materials Science Laboratory | |
| dc.contributor.author | BOUSSAHL, Zouaoui | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Modelling and Simulation in Materials Science Laboratory | |
| dc.contributor.author | ZAOUI, Ali | |
| dc.date.issued | 2008 | |
| dc.identifier.issn | 0932-0776 | |
| dc.description.abstractEn | First 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.iso | en | |
| dc.publisher | Verlag der Zeitschrift Fuer Naturforschung | |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/ | |
| dc.subject.en | DFT | |
| dc.subject.en | Wide-gap Semiconductors | |
| dc.subject.en | FP-LAPW | |
| dc.title.en | Structural and electronic properties of zinc blende-type nitrides BxAl1–xN | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1515/znb-2008-0909 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Zeitschrift fur Naturforschung B | |
| bordeaux.page | 1069-1076 | |
| bordeaux.volume | 63 | |
| bordeaux.issue | 9 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00319772 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00319772v1 | |
| bordeaux.COinS | ctx_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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