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Density functional calculation for the first and second harmonic generation of the chalcopyrite Ga2AsSb

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Main Authors: Reshak, Ali Hussain, Ouahrani, T., Khenata, R., Otero-de-la-Roza, A., Luana, V., Baltache, H.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Elsevier B. V. 2011
Subjects:
Chalcopyrite
Electronic properties
FP-LAPW
Linear and nonlinear optical properties
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/11110
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spelling my.unimap-111102011-03-09T03:25:41Z Density functional calculation for the first and second harmonic generation of the chalcopyrite Ga2AsSb Reshak, Ali Hussain Ouahrani, T. Khenata, R. Otero-de-la-Roza, A. Luana, V. Baltache, H. maalidph@yahoo.co.uk tarik_ouahrani@hotmail.com khenata_rabah@yahoo.fr Chalcopyrite Electronic properties FP-LAPW Linear and nonlinear optical properties Link to publisher's homepage at http://www.elsevier.com/ An ab initio study of the band structure, density of states, topology of the electron density and the spectral features of the linear and non-linear optical properties of the Ga2AsSb chalcopyrite are presented. The lattice parameters (a, c), the internal structure parameter, u, describing the position of Ga atom and the (c/a) ratio are optimized. The covalent bonding character is predicted via analyzing the electron density at the equilibrium geometry. The linear optical properties namely the real and imaginary parts of dielectric function, reflectivity, electron energy loss function and refractive index are calculated. This compound has a large uniaxial dielectric anisotropy and a large negative birefringence. Based on the density functional theory the non-linear optical properties are calculated and their spectra are analyzed. 2011-03-09T03:25:41Z 2011-03-09T03:25:41Z 2011-01 Article Computational Materials Science, vol. 50(3), 2011, pages 886-892 0927-0256 http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TWM-51G29WM-2-2M&_cdi=5566&_user=1659113&_pii=S0927025610005859&_origin=gateway&_coverDate=01%2F31%2F2011&_sk=999499996&view=c&wchp=dGLbVzW-zSkzS&md5=1a919ed0984326242a685ce949f2442a&ie=/sdarticle.pdf http://hdl.handle.net/123456789/11110 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 Chalcopyrite
Electronic properties
FP-LAPW
Linear and nonlinear optical properties
spellingShingle Chalcopyrite
Electronic properties
FP-LAPW
Linear and nonlinear optical properties
Reshak, Ali Hussain
Ouahrani, T.
Khenata, R.
Otero-de-la-Roza, A.
Luana, V.
Baltache, H.
Density functional calculation for the first and second harmonic generation of the chalcopyrite Ga2AsSb
description Link to publisher's homepage at http://www.elsevier.com/
author2 maalidph@yahoo.co.uk
author_facet maalidph@yahoo.co.uk
Reshak, Ali Hussain
Ouahrani, T.
Khenata, R.
Otero-de-la-Roza, A.
Luana, V.
Baltache, H.
format Article
author Reshak, Ali Hussain
Ouahrani, T.
Khenata, R.
Otero-de-la-Roza, A.
Luana, V.
Baltache, H.
author_sort Reshak, Ali Hussain
title Density functional calculation for the first and second harmonic generation of the chalcopyrite Ga2AsSb
title_short Density functional calculation for the first and second harmonic generation of the chalcopyrite Ga2AsSb
title_full Density functional calculation for the first and second harmonic generation of the chalcopyrite Ga2AsSb
title_fullStr Density functional calculation for the first and second harmonic generation of the chalcopyrite Ga2AsSb
title_full_unstemmed Density functional calculation for the first and second harmonic generation of the chalcopyrite Ga2AsSb
title_sort density functional calculation for the first and second harmonic generation of the chalcopyrite ga2assb
publisher Elsevier B. V.
publishDate 2011
url http://dspace.unimap.edu.my/xmlui/handle/123456789/11110
_version_ 1643790076037038080
score 13.214268

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