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Structural and electronic properties of zinc blende B xAl 1-xN yP 1-y quaternary alloys via rst-principle calculations

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Main Authors: Abdiche, A., R., Baghdad, R., Khenata, R., Riane, Yarub K.A., Al - Douri, M., Guemou, S., Bin-Omran
Other Authors: abdiche_a@yahoo.fr
Format: Article
Language:English
Published: Elsevier B.V. 2012
Subjects:
DFT
FP-LAPW
IIIV compounds
Quaternary alloys
Wide band gap semiconductors
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/18178
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spelling 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.
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic DFT
FP-LAPW
IIIV compounds
Quaternary alloys
Wide band gap semiconductors
spellingShingle 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
description Link to publisher's homepage at http://www.elsevier.com/wps/find/homepage.cws_home
author2 abdiche_a@yahoo.fr
author_facet abdiche_a@yahoo.fr
Abdiche, A.
R., Baghdad
R., Khenata
R., Riane
Yarub K.A., Al - Douri
M., Guemou
S., Bin-Omran
format Article
author Abdiche, A.
R., Baghdad
R., Khenata
R., Riane
Yarub K.A., Al - Douri
M., Guemou
S., Bin-Omran
author_sort 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
publisher Elsevier B.V.
publishDate 2012
url http://dspace.unimap.edu.my/xmlui/handle/123456789/18178
_version_ 1643792369153212416
score 13.160551

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