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First-principles calculations of the structural, electronic and optical properties of cubic BxGa1−xAs alloys

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Main Authors: Guemou, M., Bouhafs, B., Abdiche, A., Khenata, R., Yarub, Al - Douri, S., Omran
Other Authors: guemoumhamed7@gmail.com
Format: Article
Language:English
Published: Elsevier B.V. 2013
Subjects:
Full-potential augmented plane-wave (FP-LAPW)
DFT
Wien2k
Boron compound
GaAs
BAs
Alloys
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/26236
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spelling my.unimap-262362013-06-27T01:53:06Z First-principles calculations of the structural, electronic and optical properties of cubic BxGa1−xAs alloys Guemou, M. Bouhafs, B. Abdiche, A. Khenata, R. Yarub, Al - Douri S., Omran guemoumhamed7@gmail.com Full-potential augmented plane-wave (FP-LAPW) DFT Wien2k Boron compound GaAs BAs Alloys Link to publisher's homepage at http://www.elsevier.com/ Density functional calculations are performed to study the structural, electronic and optical properties of technologically important BxGa1−xAs ternary alloys. The calculations are based on the total-energy calculations within the full-potential augmented plane-wave (FP-LAPW) method. For exchange-correlation potential, local density approximation (LDA) and the generalized gradient approximation (GGA) have been used. The structural properties, including lattice constants, bulk modulus and their pressure derivatives, are in very good agreement with the available experimental and theoretical data. The electronic band structure, density of states for the binary compounds and their ternary alloys are given. The dielectric function and the refractive index are also calculated using different models. The obtained results compare very well with previous calculations and experimental measurements. 2013-06-27T01:53:06Z 2013-06-27T01:53:06Z 2012-04-15 Article Physica B: Condensed Matter, vol.407(8), 2012, pages 1292–1300 0921-4526 http://www.sciencedirect.com/science/article/pii/S0921452612001573 http://hdl.handle.net/123456789/26236 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 Full-potential augmented plane-wave (FP-LAPW)
DFT
Wien2k
Boron compound
GaAs
BAs
Alloys
spellingShingle Full-potential augmented plane-wave (FP-LAPW)
DFT
Wien2k
Boron compound
GaAs
BAs
Alloys
Guemou, M.
Bouhafs, B.
Abdiche, A.
Khenata, R.
Yarub, Al - Douri
S., Omran
First-principles calculations of the structural, electronic and optical properties of cubic BxGa1−xAs alloys
description Link to publisher's homepage at http://www.elsevier.com/
author2 guemoumhamed7@gmail.com
author_facet guemoumhamed7@gmail.com
Guemou, M.
Bouhafs, B.
Abdiche, A.
Khenata, R.
Yarub, Al - Douri
S., Omran
format Article
author Guemou, M.
Bouhafs, B.
Abdiche, A.
Khenata, R.
Yarub, Al - Douri
S., Omran
author_sort Guemou, M.
title First-principles calculations of the structural, electronic and optical properties of cubic BxGa1−xAs alloys
title_short First-principles calculations of the structural, electronic and optical properties of cubic BxGa1−xAs alloys
title_full First-principles calculations of the structural, electronic and optical properties of cubic BxGa1−xAs alloys
title_fullStr First-principles calculations of the structural, electronic and optical properties of cubic BxGa1−xAs alloys
title_full_unstemmed First-principles calculations of the structural, electronic and optical properties of cubic BxGa1−xAs alloys
title_sort first-principles calculations of the structural, electronic and optical properties of cubic bxga1−xas alloys
publisher Elsevier B.V.
publishDate 2013
url http://dspace.unimap.edu.my/xmlui/handle/123456789/26236
_version_ 1643794880655261696
score 13.223943

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