Structural and electronic properties of zinc blende B xAl 1-xN yP 1-y quaternary alloys via rst-principle calculations
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my.unimap-181782012-03-13T08:31:45Z Structural and electronic properties of zinc blende B xAl 1-xN yP 1-y quaternary alloys via rst-principle calculations Abdiche, A. R., Baghdad R., Khenata R., Riane Yarub K.A., Al - Douri M., Guemou S., Bin-Omran abdiche_a@yahoo.fr khenata_rabah@yahoo.fr krabah.v@ksu.edu.sa DFT FP-LAPW IIIV compounds Quaternary alloys Wide band gap semiconductors Link to publisher's homepage at http://www.elsevier.com/wps/find/homepage.cws_home The structural and electronic properties of cubic zinc blende BN, BP, AlN and AlP compounds and their B xAl 1-xN yP 1-y quaternary alloys, have been calculated using the non relativistic full-potential linearized-augmented plane wave FP-LAPW method. The exchange-correlation potential is treated with the local density approximation of Perdew and Wang (LDA-PW) as well as the generalized gradient approximation (GGA) of PerdewBurke and Ernzerhof (GGA-PBE). The calculated structural properties of BN, BP, AlN and AlP compounds are in good agreement with the available experimental and theoretical data. A nonlinear variation of compositions x and y with the lattice constants, bulk modulus, direct and indirect band gaps is found. The calculated bowing of the fundamental band gaps is in good agreement with the available experimental and theoretical value. To our knowledge this is the first quantitative theoretical investigation on B xAl 1-xN yP 1-y quaternary alloy and still awaits experimental confirmations. 2012-03-13T08:31:45Z 2012-03-13T08:31:45Z 2012-02-01 Article Physica B: Condensed Matter , vol. 407 (3), 2012, p. 426-432 0921-4526 http://www.sciencedirect.com/science/article/pii/S0921452611011288 http://hdl.handle.net/123456789/18178 en Elsevier B.V. |
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DFT FP-LAPW IIIV compounds Quaternary alloys Wide band gap semiconductors |
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DFT FP-LAPW IIIV compounds Quaternary alloys Wide band gap semiconductors Abdiche, A. R., Baghdad R., Khenata R., Riane Yarub K.A., Al - Douri M., Guemou S., Bin-Omran Structural and electronic properties of zinc blende B xAl 1-xN yP 1-y quaternary alloys via rst-principle calculations |
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Link to publisher's homepage at http://www.elsevier.com/wps/find/homepage.cws_home |
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abdiche_a@yahoo.fr |
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abdiche_a@yahoo.fr Abdiche, A. R., Baghdad R., Khenata R., Riane Yarub K.A., Al - Douri M., Guemou S., Bin-Omran |
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Article |
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Abdiche, A. R., Baghdad R., Khenata R., Riane Yarub K.A., Al - Douri M., Guemou S., Bin-Omran |
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Abdiche, A. |
title |
Structural and electronic properties of zinc blende B xAl 1-xN yP 1-y quaternary alloys via rst-principle calculations |
title_short |
Structural and electronic properties of zinc blende B xAl 1-xN yP 1-y quaternary alloys via rst-principle calculations |
title_full |
Structural and electronic properties of zinc blende B xAl 1-xN yP 1-y quaternary alloys via rst-principle calculations |
title_fullStr |
Structural and electronic properties of zinc blende B xAl 1-xN yP 1-y quaternary alloys via rst-principle calculations |
title_full_unstemmed |
Structural and electronic properties of zinc blende B xAl 1-xN yP 1-y quaternary alloys via rst-principle calculations |
title_sort |
structural and electronic properties of zinc blende b xal 1-xn yp 1-y quaternary alloys via rst-principle calculations |
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Elsevier B.V. |
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2012 |
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http://dspace.unimap.edu.my/xmlui/handle/123456789/18178 |
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1643792369153212416 |
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13.222552 |