Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure
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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. |
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Chalcogenide EngelVosko (EVGGA) Linear augmented plane wave (LAPW) Phase transition |
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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 |
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yarub@unimap.edu.my |
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yarub@unimap.edu.my Yarub, Al - Douri Baaziz, H. Charifi, Z. Ali Hussain, Reshak, Prof. Dr. |
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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 |
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Elsevier B.V. |
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2013 |
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http://dspace.unimap.edu.my/xmlui/handle/123456789/22941 |
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