Ground-state and lattice dynamical properties of BeS in the zinc-blende and nickel arsenide phases
Identifieur interne : 000423 ( Main/Exploration ); précédent : 000422; suivant : 000424Ground-state and lattice dynamical properties of BeS in the zinc-blende and nickel arsenide phases
Auteurs : S. Saib [Algérie] ; N. Bouarissa [Arabie saoudite]Source :
- Solid state sciences [ 1293-2558 ] ; 2010.
Descripteurs français
- Pascal (Inist)
- Etat fondamental, Dynamique réticulaire, Propriété dynamique, Nickel, Propriété élastique, Elasticité, Calcul ab initio, Méthode ab initio, Pseudopotentiel, Théorie réponse linéaire, Approximation densité locale, Donnée expérimentale, Composition phase, Densité état phonon, Arséniure de zinc, Structure blende, Mode phonon, Zone Brillouin, Dépendance pression, Effet pression, Mode vibration, Haute pression, Ni, 6220D, 7115M, 6320, 7115.
- Wicri :
- topic : Nickel.
English descriptors
- KwdEn :
- Ab initio calculations, Ab initio method, Blende structure, Brillouin zone, Dynamic properties, Elastic properties, Elasticity, Experimental data, Ground state, High pressure, Lattice dynamics, Linear response theory, Local density approximation, Nickel, Phase composition, Phonon density of states, Phonon mode, Pressure dependence, Pressure effect, Pseudopotential, Vibrational mode, Zinc arsenides.
Abstract
Structural, elastic and dynamical properties of the zinc-blende and nickel arsenide structures of BeS have been studied by employing an ab initio pseudopotential method and a linear response approach, within the local density approximation. Our results compare quite well with the available experimental data. To the best of our knowledge, the elastic and lattice dynamical properties for BeS in the nickel arsenide phase are reported in the present study for the first time. Differences in the phonon spectra and density of states both in the acoustic and optical ranges between the two phases of interest are investigated. The linear and quadratic pressure coefficients of phonon frequencies at the center of the Brillouin zone are determined from the pressure dependence of vibration modes.
Affiliations:
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Box 9004</s1><s3>SAU</s3><sZ>2 aut.</sZ></inist:fA14><country>Arabie saoudite</country><wicri:noRegion>Department of Physics, Faculty of Science, King Khalid University, Abha, P.O. 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Saib</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Physics Department, Faculty of Science and Engineering, University of M'sila</s1><s2>28000 M'sila</s2><s3>DZA</s3><sZ>1 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>28000 M'sila</wicri:noRegion></affiliation></author><author><name sortKey="Bouarissa, N" sort="Bouarissa, N" uniqKey="Bouarissa N" first="N." last="Bouarissa">N. Bouarissa</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Department of Physics, Faculty of Science, King Khalid University, Abha, P.O. Box 9004</s1><s3>SAU</s3><sZ>2 aut.</sZ></inist:fA14><country>Arabie saoudite</country><wicri:noRegion>Department of Physics, Faculty of Science, King Khalid University, Abha, P.O. Box 9004</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">Solid state sciences</title><title level="j" type="abbreviated">Solid state sci.</title><idno type="ISSN">1293-2558</idno><imprint><date when="2010">2010</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Solid state sciences</title><title level="j" type="abbreviated">Solid state sci.</title><idno type="ISSN">1293-2558</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Ab initio calculations</term><term>Ab initio method</term><term>Blende structure</term><term>Brillouin zone</term><term>Dynamic properties</term><term>Elastic properties</term><term>Elasticity</term><term>Experimental data</term><term>Ground state</term><term>High pressure</term><term>Lattice dynamics</term><term>Linear response theory</term><term>Local density approximation</term><term>Nickel</term><term>Phase composition</term><term>Phonon density of states</term><term>Phonon mode</term><term>Pressure dependence</term><term>Pressure effect</term><term>Pseudopotential</term><term>Vibrational mode</term><term>Zinc arsenides</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Etat fondamental</term><term>Dynamique réticulaire</term><term>Propriété dynamique</term><term>Nickel</term><term>Propriété élastique</term><term>Elasticité</term><term>Calcul ab initio</term><term>Méthode ab initio</term><term>Pseudopotentiel</term><term>Théorie réponse linéaire</term><term>Approximation densité locale</term><term>Donnée expérimentale</term><term>Composition phase</term><term>Densité état phonon</term><term>Arséniure de zinc</term><term>Structure blende</term><term>Mode phonon</term><term>Zone Brillouin</term><term>Dépendance pression</term><term>Effet pression</term><term>Mode vibration</term><term>Haute pression</term><term>Ni</term><term>6220D</term><term>7115M</term><term>6320</term><term>7115</term></keywords><keywords scheme="Wicri" type="topic" xml:lang="fr"><term>Nickel</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Structural, elastic and dynamical properties of the zinc-blende and nickel arsenide structures of BeS have been studied by employing an ab initio pseudopotential method and a linear response approach, within the local density approximation. Our results compare quite well with the available experimental data. To the best of our knowledge, the elastic and lattice dynamical properties for BeS in the nickel arsenide phase are reported in the present study for the first time. Differences in the phonon spectra and density of states both in the acoustic and optical ranges between the two phases of interest are investigated. The linear and quadratic pressure coefficients of phonon frequencies at the center of the Brillouin zone are determined from the pressure dependence of vibration modes.</div></front></TEI><affiliations><list><country><li>Algérie</li><li>Arabie saoudite</li></country></list><tree><country name="Algérie"><noRegion><name sortKey="Saib, S" sort="Saib, S" uniqKey="Saib S" first="S." last="Saib">S. Saib</name></noRegion></country><country name="Arabie saoudite"><noRegion><name sortKey="Bouarissa, N" sort="Bouarissa, N" uniqKey="Bouarissa N" first="N." last="Bouarissa">N. 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