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Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure

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Main Authors: Yarub, Al - Douri, Baaziz, H., Charifi, Z., Ali Hussain, Reshak, Prof. Dr.
Other Authors: yarub@unimap.edu.my
Format: Article
Language:English
Published: Elsevier B.V. 2013
Subjects:
Chalcogenide
EngelVosko (EVGGA)
Linear augmented plane wave (LAPW)
Phase transition
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/22941
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spelling my.unimap-229412014-06-11T10:44:40Z Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure Yarub, Al - Douri Baaziz, H. Charifi, Z. Ali Hussain, Reshak, Prof. Dr. yarub@unimap.edu.my Chalcogenide EngelVosko (EVGGA) Linear augmented plane wave (LAPW) Phase transition Link to publisher's homepage at http://www.elsevier.com/ The structural, electronic and optical properties of beryllium chalcogenides BeS, BeSe and BeTe using the full-potential linear augmented plane wave (FP-LAPW) method are investigated. The exchangecorrelation energy within the local density approximation (LDA) and the generalized gradient approximation (GGA) are described. The EngelVosko (EVGGA) formalism is applied for electronic and optical properties. The structural parameters of our model and the transition pressure from zinc-blende (B3) to the NiAs (B8) phase are confirmed. It is found that these compounds have indirect band gaps except for BeTe in NiAs (B8) phase. The results of reflectivity, refractive index and optical dielectric functions of Be compounds are investigated. An agreement is found between our results and those of other theoretical calculations and the experimental data. 2013-01-11T03:13:44Z 2013-01-11T03:13:44Z 2012-02-01 Article Physica B: Condensed Matter, vol. 407 (3), 2012, pages 286-295 0921-4526 http://www.sciencedirect.com/science/article/pii/S0921452611010301 http://hdl.handle.net/123456789/22941 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 Chalcogenide
EngelVosko (EVGGA)
Linear augmented plane wave (LAPW)
Phase transition
spellingShingle Chalcogenide
EngelVosko (EVGGA)
Linear augmented plane wave (LAPW)
Phase transition
Yarub, Al - Douri
Baaziz, H.
Charifi, Z.
Ali Hussain, Reshak, Prof. Dr.
Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure
description Link to publisher's homepage at http://www.elsevier.com/
author2 yarub@unimap.edu.my
author_facet yarub@unimap.edu.my
Yarub, Al - Douri
Baaziz, H.
Charifi, Z.
Ali Hussain, Reshak, Prof. Dr.
format Article
author Yarub, Al - Douri
Baaziz, H.
Charifi, Z.
Ali Hussain, Reshak, Prof. Dr.
author_sort Yarub, Al - Douri
title Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure
title_short Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure
title_full Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure
title_fullStr Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure
title_full_unstemmed Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure
title_sort density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide b8 structure
publisher Elsevier B.V.
publishDate 2013
url http://dspace.unimap.edu.my/xmlui/handle/123456789/22941
_version_ 1643793844660076544
score 13.211869

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