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First-principles calculations on the origins of the gap bowing in InAs1-xPx alloys

Identifieur interne : 005413 ( Main/Repository ); précédent : 005412; suivant : 005414

First-principles calculations on the origins of the gap bowing in InAs1-xPx alloys

Auteurs : RBID : Pascal:09-0458844

Descripteurs français

Pascal (Inist)
- Méthode fonctionnelle densité, Bande interdite, Autocohérence, Calcul ab initio, Structure électronique, Propriété thermodynamique, Calcul APW, Chaleur mélange, Paramètre cristallin, Loi Vegard, Module compression, Diagramme phase, Point critique, Indium Phosphoarséniure, Paramètre de courbure.

English descriptors

KwdEn :
- APW calculations, Ab initio calculations, Bowing parameter, Bulk modulus, Critical points, Density functional method, Electronic structure, Energy gap, Heat of mixing, Indium Arsenides phosphides, Lattice parameters, Phase diagrams, Self consistency, Thermodynamic properties, Vegard law.

Abstract

We perform self-consistent ab-initio calculations to study the structural, electronic and thermodynamic properties of InAs_1-xP_x alloy. The full potential-linearized augmented plane wave (FP-LAPW) method was employed within density functional theory (DFT). The ground-state properties are determined for the bulk materials (InAs and InP) as well as for the different concentration of their alloys. Deviations of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence (LCD) were observed. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. The gap bowing for the alloy of interest was found to be mainly caused by the charge-exchange contributions. In addition, the thermodynamic stability of InAs_1-xP_x alloy was investigated by calculating the excess enthalpy of mixing ΔH_m and the calculated phase diagram showed a broad miscibility gap with a high critical temperature.

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P<sub>x</sub>
 alloys</title>
<author><name sortKey="Breidi, A" uniqKey="Breidi A">A. Breidi</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Université Libanaise, Faculté des sciences (I), Laboratoire de Physique de Matériaux</s1>
<s2>Elhadath, Beirut</s2>
<s3>LBN</s3>
<sZ>1 aut.</sZ>
<sZ>3 aut.</sZ>
</inist:fA14>
<country>Liban</country>
<wicri:noRegion>Elhadath, Beirut</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Amrani, B" uniqKey="Amrani B">B. Amrani</name>
<affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Centre Universitaire de Mascara</s1>
<s2>Mascara 29000</s2>
<s3>DZA</s3>
<sZ>2 aut.</sZ>
</inist:fA14>
<country>Algérie</country>
<wicri:noRegion>Centre Universitaire de Mascara</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Ei Haj Hassan, F" uniqKey="Ei Haj Hassan F">F. Ei Haj Hassan</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Université Libanaise, Faculté des sciences (I), Laboratoire de Physique de Matériaux</s1>
<s2>Elhadath, Beirut</s2>
<s3>LBN</s3>
<sZ>1 aut.</sZ>
<sZ>3 aut.</sZ>
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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>APW calculations</term>
<term>Ab initio calculations</term>
<term>Bowing parameter</term>
<term>Bulk modulus</term>
<term>Critical points</term>
<term>Density functional method</term>
<term>Electronic structure</term>
<term>Energy gap</term>
<term>Heat of mixing</term>
<term>Indium Arsenides phosphides</term>
<term>Lattice parameters</term>
<term>Phase diagrams</term>
<term>Self consistency</term>
<term>Thermodynamic properties</term>
<term>Vegard law</term>
</keywords>
<keywords scheme="Pascal" xml:lang="fr"><term>Méthode fonctionnelle densité</term>
<term>Bande interdite</term>
<term>Autocohérence</term>
<term>Calcul ab initio</term>
<term>Structure électronique</term>
<term>Propriété thermodynamique</term>
<term>Calcul APW</term>
<term>Chaleur mélange</term>
<term>Paramètre cristallin</term>
<term>Loi Vegard</term>
<term>Module compression</term>
<term>Diagramme phase</term>
<term>Point critique</term>
<term>Indium Phosphoarséniure</term>
<term>Paramètre de courbure</term>
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<front><div type="abstract" xml:lang="en">We perform self-consistent ab-initio calculations to study the structural, electronic and thermodynamic properties of InAs<sub>1-x</sub>
P<sub>x</sub>
 alloy. The full potential-linearized augmented plane wave (FP-LAPW) method was employed within density functional theory (DFT). The ground-state properties are determined for the bulk materials (InAs and InP) as well as for the different concentration of their alloys. Deviations of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence (LCD) were observed. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. The gap bowing for the alloy of interest was found to be mainly caused by the charge-exchange contributions. In addition, the thermodynamic stability of InAs<sub>1-x</sub>
P<sub>x</sub>
 alloy was investigated by calculating the excess enthalpy of mixing ΔH<sub>m</sub>
 and the calculated phase diagram showed a broad miscibility gap with a high critical temperature.</div>
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<fC01 i1="01" l="ENG"><s0>We perform self-consistent ab-initio calculations to study the structural, electronic and thermodynamic properties of InAs<sub>1-x</sub>
P<sub>x</sub>
 alloy. The full potential-linearized augmented plane wave (FP-LAPW) method was employed within density functional theory (DFT). The ground-state properties are determined for the bulk materials (InAs and InP) as well as for the different concentration of their alloys. Deviations of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence (LCD) were observed. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. The gap bowing for the alloy of interest was found to be mainly caused by the charge-exchange contributions. In addition, the thermodynamic stability of InAs<sub>1-x</sub>
P<sub>x</sub>
 alloy was investigated by calculating the excess enthalpy of mixing ΔH<sub>m</sub>
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<s4>CD</s4>
<s5>96</s5>
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<s4>CD</s4>
<s5>96</s5>
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First-principles calculations on the origins of the gap bowing in InAs1-xPx alloys

First-principles calculations on the origins of the gap bowing in InAs1-xPx alloys

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Links to Exploration step

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Pour manipuler ce document sous Unix (Dilib)

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