In-composition effect on band gap width of SC1-xInxN alloys
Identifieur interne : 005231 ( Main/Repository ); précédent : 005230; suivant : 005232In-composition effect on band gap width of SC1-xInxN alloys
Auteurs : RBID : Pascal:10-0026466Descripteurs français
- Pascal (Inist)
- Composition chimique, Bande interdite, Largeur bande, Méthode fonctionnelle densité, Calcul APW, Approximation gradient généralisé, Interaction échange, Paramètre cristallin, Densité état électron, Structure bande, Structure électronique, Indium Scandium Nitrure Mixte, Structure wurtzite, Paramètre de courbure.
English descriptors
- KwdEn :
- APW calculations, Band structure, Bandwidth, Bowing parameter, Chemical composition, Density functional method, Electronic density of states, Electronic structure, Energy gap, Exchange interactions, Generalized gradient approximation, Indium Scandium Nitrides Mixed, Lattice parameters, Wurtzite structure.
Abstract
We report first-principles calculations to analyze the In-composition effect on band gap width of Sc1-xInxN alloys in wurtzite structure for the compositions x = 0, 0.25, 0.5, 0.75, 1. The calculations were performed in the framework of the density functional theory (DFT) using the full potential-linearized augmented plane-wave (FP-LAPW) method as implemented in the WIEN2k code. We used both Perdew-Burke-Ernzerhof (PBE) and Engel-Vosko (EV) functional of generalized gradient approximation (GGA) for the exchange-correlation potential. First, the lattice parameters with PBE functional were optimized. Subsequently, using PBE and EV functional, the band structure at equilibrium volume for each In-concentration was calculated. The gap bowing in wurtzite structure was obtained and analyzed. The calculated band structure with PBE and EV functional for all the compounds are similar, however a band gap wider with EV functional was obtained.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">In-composition effect on band gap width of SC<sub>1-x</sub>In<sub>x</sub>N alloys</title><author><name sortKey="Lopez Perez, William" uniqKey="Lopez Perez W">William Lopez Perez</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>GFMC, Departamento de Física, Universidad del Norte</s1><s2>A.A. 1569, Barranquilla</s2><s3>COL</s3><sZ>1 aut.</sZ></inist:fA14><country>Colombie</country><wicri:noRegion>A.A. 1569, Barranquilla</wicri:noRegion></affiliation></author><author><name sortKey="Rodriguez M, Jairo Arbey" uniqKey="Rodriguez M J">Jairo Arbey Rodriguez M.</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>GEMA, Departamento de Física, Universidad Nacional de Colombia</s1><s2>A.A. 5997, Bogotá</s2><s3>COL</s3><sZ>2 aut.</sZ></inist:fA14><country>Colombie</country><wicri:noRegion>A.A. 5997, Bogotá</wicri:noRegion></affiliation></author><author><name sortKey="Mancera, Luis" uniqKey="Mancera L">Luis Mancera</name><affiliation wicri:level="4"><inist:fA14 i1="03"><s1>Nachwuchsgruppe Theorie, University of Ulm</s1><s2>Ulm</s2><s3>DEU</s3><sZ>3 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="1">Bade-Wurtemberg</region><region type="district" nuts="2">District de Tübingen</region><settlement type="city">Ulm</settlement></placeName><orgName type="university">Université d'Ulm</orgName></affiliation></author></titleStmt><publicationStmt><idno type="inist">10-0026466</idno><date when="2009">2009</date><idno type="stanalyst">PASCAL 10-0026466 INIST</idno><idno type="RBID">Pascal:10-0026466</idno><idno type="wicri:Area/Main/Corpus">004C23</idno><idno type="wicri:Area/Main/Repository">005231</idno></publicationStmt><seriesStmt><idno type="ISSN">0925-8388</idno><title level="j" type="abbreviated">J. alloys compd.</title><title level="j" type="main">Journal of alloys and compounds</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>APW calculations</term><term>Band structure</term><term>Bandwidth</term><term>Bowing parameter</term><term>Chemical composition</term><term>Density functional method</term><term>Electronic density of states</term><term>Electronic structure</term><term>Energy gap</term><term>Exchange interactions</term><term>Generalized gradient approximation</term><term>Indium Scandium Nitrides Mixed</term><term>Lattice parameters</term><term>Wurtzite structure</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Composition chimique</term><term>Bande interdite</term><term>Largeur bande</term><term>Méthode fonctionnelle densité</term><term>Calcul APW</term><term>Approximation gradient généralisé</term><term>Interaction échange</term><term>Paramètre cristallin</term><term>Densité état électron</term><term>Structure bande</term><term>Structure électronique</term><term>Indium Scandium Nitrure Mixte</term><term>Structure wurtzite</term><term>Paramètre de courbure</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We report first-principles calculations to analyze the In-composition effect on band gap width of Sc<sub>1-x</sub>In<sub>x</sub>N alloys in wurtzite structure for the compositions x = 0, 0.25, 0.5, 0.75, 1. The calculations were performed in the framework of the density functional theory (DFT) using the full potential-linearized augmented plane-wave (FP-LAPW) method as implemented in the WIEN2k code. We used both Perdew-Burke-Ernzerhof (PBE) and Engel-Vosko (EV) functional of generalized gradient approximation (GGA) for the exchange-correlation potential. First, the lattice parameters with PBE functional were optimized. Subsequently, using PBE and EV functional, the band structure at equilibrium volume for each In-concentration was calculated. The gap bowing in wurtzite structure was obtained and analyzed. The calculated band structure with PBE and EV functional for all the compounds are similar, however a band gap wider with EV functional was obtained.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0925-8388</s0></fA01><fA03 i2="1"><s0>J. alloys compd.</s0></fA03><fA05><s2>481</s2></fA05><fA06><s2>1-2</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>In-composition effect on band gap width of SC<sub>1-x</sub>In<sub>x</sub>N alloys</s1></fA08><fA11 i1="01" i2="1"><s1>LOPEZ PEREZ (William)</s1></fA11><fA11 i1="02" i2="1"><s1>RODRIGUEZ M. (Jairo Arbey)</s1></fA11><fA11 i1="03" i2="1"><s1>MANCERA (Luis)</s1></fA11><fA14 i1="01"><s1>GFMC, Departamento de Física, Universidad del Norte</s1><s2>A.A. 1569, Barranquilla</s2><s3>COL</s3><sZ>1 aut.</sZ></fA14><fA14 i1="02"><s1>GEMA, Departamento de Física, Universidad Nacional de Colombia</s1><s2>A.A. 5997, Bogotá</s2><s3>COL</s3><sZ>2 aut.</sZ></fA14><fA14 i1="03"><s1>Nachwuchsgruppe Theorie, University of Ulm</s1><s2>Ulm</s2><s3>DEU</s3><sZ>3 aut.</sZ></fA14><fA20><s1>697-703</s1></fA20><fA21><s1>2009</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>1151</s2><s5>354000187102111390</s5></fA43><fA44><s0>0000</s0><s1>© 2010 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>27 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>10-0026466</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Journal of alloys and compounds</s0></fA64><fA66 i1="01"><s0>CHE</s0></fA66><fC01 i1="01" l="ENG"><s0>We report first-principles calculations to analyze the In-composition effect on band gap width of Sc<sub>1-x</sub>In<sub>x</sub>N alloys in wurtzite structure for the compositions x = 0, 0.25, 0.5, 0.75, 1. The calculations were performed in the framework of the density functional theory (DFT) using the full potential-linearized augmented plane-wave (FP-LAPW) method as implemented in the WIEN2k code. We used both Perdew-Burke-Ernzerhof (PBE) and Engel-Vosko (EV) functional of generalized gradient approximation (GGA) for the exchange-correlation potential. First, the lattice parameters with PBE functional were optimized. Subsequently, using PBE and EV functional, the band structure at equilibrium volume for each In-concentration was calculated. The gap bowing in wurtzite structure was obtained and analyzed. 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