Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure
Identifieur interne : 000288 ( Main/Exploration ); précédent : 000287; suivant : 000289Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure
Auteurs : Y. Al-Douri [Malaisie] ; H. Baaziz [Algérie] ; Z. Charifi [Algérie] ; Ali H. Reshak [République tchèque, Malaisie]Source :
- Physica. B, Condensed matter [ 0921-4526 ] ; 2012.
Descripteurs français
- Pascal (Inist)
- Méthode fonctionnelle densité, Transformation phase, Structure électronique, Calcul APW, Interaction échange, Approximation densité locale, Approximation gradient généralisé, Structure bande, Facteur réflexion, Energie totale, Séléniure de béryllium, Indice réfraction, Fonction diélectrique, Sulfure de béryllium, Tellurure de béryllium, Structure blende.
English descriptors
- KwdEn :
- APW calculations, Band structure, Beryllium selenides, Beryllium sulfide, Beryllium tellurides, Blende structure, Density functional method, Dielectric function, Electronic structure, Exchange interactions, Generalized gradient approximation, Local density approximation, Phase transformations, Reflectivity, Refractive index, Total energy.
Abstract
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 exchange-correlation energy within the local density approximation (LDA) and the generalized gradient approximation (GGA) are described. The Engel-Vosko (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.
Affiliations:
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Reshak</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>School of complex systems, FFWP-South Bohemia University</s1><s2>Nove Hrady 37333</s2><s3>CZE</s3><sZ>4 aut.</sZ></inist:fA14><country>République tchèque</country><wicri:noRegion>Nove Hrady 37333</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>School of Material Engineering, Malaysia University of Perlis, P.O. 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Al-Douri</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar</s1><s2>Perlis</s2><s3>MYS</s3><sZ>1 aut.</sZ></inist:fA14><country>Malaisie</country><wicri:noRegion>Perlis</wicri:noRegion></affiliation></author><author><name sortKey="Baaziz, H" sort="Baaziz, H" uniqKey="Baaziz H" first="H." last="Baaziz">H. Baaziz</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Physics Department, Faculty of Science University of M'sila</s1><s2>28000 M'sila</s2><s3>DZA</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>28000 M'sila</wicri:noRegion></affiliation></author><author><name sortKey="Charifi, Z" sort="Charifi, Z" uniqKey="Charifi Z" first="Z." last="Charifi">Z. Charifi</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Physics Department, Faculty of Science University of M'sila</s1><s2>28000 M'sila</s2><s3>DZA</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>28000 M'sila</wicri:noRegion></affiliation></author><author><name sortKey="Reshak, Ali H" sort="Reshak, Ali H" uniqKey="Reshak A" first="Ali H." last="Reshak">Ali H. Reshak</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>School of complex systems, FFWP-South Bohemia University</s1><s2>Nove Hrady 37333</s2><s3>CZE</s3><sZ>4 aut.</sZ></inist:fA14><country>République tchèque</country><wicri:noRegion>Nove Hrady 37333</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, d/a Pejabat Pos Besar, 01007 Kangar</s1><s2>Perlis</s2><s3>MYS</s3><sZ>4 aut.</sZ></inist:fA14><country>Malaisie</country><wicri:noRegion>Perlis</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">Physica. B, Condensed matter</title><title level="j" type="abbreviated">Physica, B Condens. matter</title><idno type="ISSN">0921-4526</idno><imprint><date when="2012">2012</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Physica. B, Condensed matter</title><title level="j" type="abbreviated">Physica, B Condens. matter</title><idno type="ISSN">0921-4526</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>APW calculations</term><term>Band structure</term><term>Beryllium selenides</term><term>Beryllium sulfide</term><term>Beryllium tellurides</term><term>Blende structure</term><term>Density functional method</term><term>Dielectric function</term><term>Electronic structure</term><term>Exchange interactions</term><term>Generalized gradient approximation</term><term>Local density approximation</term><term>Phase transformations</term><term>Reflectivity</term><term>Refractive index</term><term>Total energy</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Méthode fonctionnelle densité</term><term>Transformation phase</term><term>Structure électronique</term><term>Calcul APW</term><term>Interaction échange</term><term>Approximation densité locale</term><term>Approximation gradient généralisé</term><term>Structure bande</term><term>Facteur réflexion</term><term>Energie totale</term><term>Séléniure de béryllium</term><term>Indice réfraction</term><term>Fonction diélectrique</term><term>Sulfure de béryllium</term><term>Tellurure de béryllium</term><term>Structure blende</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">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 exchange-correlation energy within the local density approximation (LDA) and the generalized gradient approximation (GGA) are described. The Engel-Vosko (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.</div></front></TEI><affiliations><list><country><li>Algérie</li><li>Malaisie</li><li>République tchèque</li></country></list><tree><country name="Malaisie"><noRegion><name sortKey="Al Douri, Y" sort="Al Douri, Y" uniqKey="Al Douri Y" first="Y." last="Al-Douri">Y. Al-Douri</name></noRegion><name sortKey="Reshak, Ali H" sort="Reshak, Ali H" uniqKey="Reshak A" first="Ali H." last="Reshak">Ali H. Reshak</name></country><country name="Algérie"><noRegion><name sortKey="Baaziz, H" sort="Baaziz, H" uniqKey="Baaziz H" first="H." last="Baaziz">H. Baaziz</name></noRegion><name sortKey="Charifi, Z" sort="Charifi, Z" uniqKey="Charifi Z" first="Z." last="Charifi">Z. Charifi</name></country><country name="République tchèque"><noRegion><name sortKey="Reshak, Ali H" sort="Reshak, Ali H" uniqKey="Reshak A" first="Ali H." last="Reshak">Ali H. Reshak</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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