First principles study of oxygen defects in silicon
Identifieur interne : 00BD29 ( Main/Exploration ); précédent : 00BD28; suivant : 00BD30First principles study of oxygen defects in silicon
Auteurs : YOUNG JOO LEE [Finlande] ; R. M. Nieminen [Finlande]Source :
- Computer physics communications [ 0010-4655 ] ; 2001.
Descripteurs français
- Pascal (Inist)
- Wicri :
- topic : Oxygène, Thermodynamique, Migration.
English descriptors
- KwdEn :
Abstract
Large scale electronic structure calculations are used to study atomic and electronic structures of oxygen complexes On (1≤ n < 14) and their migration and isomerization in crystalline silicon. Total energies, atomic geometries, charge states, and ionization levels are investigated for the various types of defects. The thermodynamic and the kinetic behaviours of defects are discussed on the basis of the first principles results. The chain-like structures are energetically more favorable than branched ones. The migration energies of the chain-like structures are 0.3∼2.3 eV and those of branched ones are 2.3∼2.5 eV. The activation barriers for the isomerizations between different structures are about 2.3∼2.5 eV.
Affiliations:
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Le document en format XML
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Box 1100</s1><s2>02015 HUT</s2><s3>FIN</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Finlande</country><wicri:noRegion>02015 HUT</wicri:noRegion></affiliation></author><author><name sortKey="Nieminen, R M" sort="Nieminen, R M" uniqKey="Nieminen R" first="R. M." last="Nieminen">R. M. Nieminen</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>COMP/Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100</s1><s2>02015 HUT</s2><s3>FIN</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Finlande</country><wicri:noRegion>02015 HUT</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">Computer physics communications</title><title level="j" type="abbreviated">Comput. phys. commun.</title><idno type="ISSN">0010-4655</idno><imprint><date when="2001">2001</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Computer physics communications</title><title level="j" type="abbreviated">Comput. phys. commun.</title><idno type="ISSN">0010-4655</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Calculation methods</term><term>Crystal defects</term><term>Digital simulation</term><term>Donors</term><term>Electronic structure</term><term>Isomerization</term><term>Kinetic theory</term><term>Migration</term><term>Oxygen</term><term>Thermodynamics</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Structure électronique</term><term>Oxygène</term><term>Défaut cristallin</term><term>Isomérisation</term><term>Thermodynamique</term><term>Théorie cinétique</term><term>Donneur</term><term>Méthode calcul</term><term>Migration</term><term>Simulation numérique</term><term>Thermal donnor</term><term>TD</term><term>3115</term><term>6172</term><term>0270</term></keywords><keywords scheme="Wicri" type="topic" xml:lang="fr"><term>Oxygène</term><term>Thermodynamique</term><term>Migration</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Large scale electronic structure calculations are used to study atomic and electronic structures of oxygen complexes On (1≤ n < 14) and their migration and isomerization in crystalline silicon. Total energies, atomic geometries, charge states, and ionization levels are investigated for the various types of defects. The thermodynamic and the kinetic behaviours of defects are discussed on the basis of the first principles results. The chain-like structures are energetically more favorable than branched ones. The migration energies of the chain-like structures are 0.3∼2.3 eV and those of branched ones are 2.3∼2.5 eV. The activation barriers for the isomerizations between different structures are about 2.3∼2.5 eV.</div></front></TEI><affiliations><list><country><li>Finlande</li></country></list><tree><country name="Finlande"><noRegion><name sortKey="Young Joo Lee" sort="Young Joo Lee" uniqKey="Young Joo Lee" last="Young Joo Lee">YOUNG JOO LEE</name></noRegion><name sortKey="Nieminen, R M" sort="Nieminen, R M" uniqKey="Nieminen R" first="R. M." last="Nieminen">R. M. Nieminen</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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