Electronic and magnetic properties of Co‐doped ZnO: First principles study
Identifieur interne : 000098 ( France/Analysis ); précédent : 000097; suivant : 000099Electronic and magnetic properties of Co‐doped ZnO: First principles study
Auteurs : H. Rozale [Algérie] ; A. Lakdja [Algérie] ; A. Lazreg [Algérie] ; P. Ruterana [France]Source :
- physica status solidi (b) [ 0370-1972 ] ; 2010-07.
Descripteurs français
- Pascal (Inist)
- Wicri :
- topic : Dopage.
English descriptors
- KwdEn :
- APW calculations, Cobalt additions, Density functional method, Doping, Electronic density of states, Electronic structure, Energy gap, Exchange interactions, II–VI semiconductors, Local spin density approximation, Magnetic moments, Magnetic properties, Semiconductor materials, Valence bands, Zinc oxide, density‐functional theory, electronic states, magnetic properties.
Abstract
In order to investigate the electronic and magnetic properties of Co–ZnO alloys, we used a full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT), as implement in the WIEN2K package. This work is carried out within the LSDA approximation as the exchange‐correlation potential. We have modeled ZnO doped with 6.25, 12.5, and 18.75% of Co. It pointed out that the band gap decrease and the magnetic moments increase with the atomic fraction of Cobalt. The ZnxCo1–xO is found to be a semiconductor, where the filled‐states are located in the valence bands and the empty ones above the conduction band edge. The filled and empty d‐states are also shown to shift downwards and upwards in the valence and the conduction bands, respectively, with increase in the U potential. The analysis of the partial density of states reveals that the reduction of the ZnO band gap is due principally to the strong p–d interaction of O and Co.
Url:
DOI: 10.1002/pssb.200983682
Affiliations:
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(b)</title><idno type="ISSN">0370-1972</idno><idno type="eISSN">1521-3951</idno><imprint><publisher>WILEY‐VCH Verlag</publisher><pubPlace>Berlin</pubPlace><date type="published" when="2010-07">2010-07</date><biblScope unit="volume">247</biblScope><biblScope unit="issue">7</biblScope><biblScope unit="page" from="1641">1641</biblScope><biblScope unit="page" to="1644">1644</biblScope></imprint><idno type="ISSN">0370-1972</idno></series><idno type="istex">1FF3B44A1313F516B2BA0D2872C691BBD898A4E8</idno><idno type="DOI">10.1002/pssb.200983682</idno><idno type="ArticleID">PSSB200983682</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0370-1972</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>APW calculations</term><term>Cobalt additions</term><term>Density functional method</term><term>Doping</term><term>Electronic density of states</term><term>Electronic structure</term><term>Energy gap</term><term>Exchange interactions</term><term>II–VI semiconductors</term><term>Local spin density approximation</term><term>Magnetic moments</term><term>Magnetic properties</term><term>Semiconductor materials</term><term>Valence bands</term><term>Zinc oxide</term><term>density‐functional theory</term><term>electronic states</term><term>magnetic properties</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Addition cobalt</term><term>Approximation densité spin locale</term><term>Bande interdite</term><term>Bande valence</term><term>Calcul APW</term><term>Densité état électron</term><term>Dopage</term><term>Interaction échange</term><term>Moment magnétique</term><term>Méthode fonctionnelle densité</term><term>Oxyde de zinc</term><term>Propriété magnétique</term><term>Semiconducteur</term><term>Structure électronique</term><term>ZnO</term></keywords><keywords scheme="Wicri" type="topic" xml:lang="fr"><term>Dopage</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">In order to investigate the electronic and magnetic properties of Co–ZnO alloys, we used a full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT), as implement in the WIEN2K package. This work is carried out within the LSDA approximation as the exchange‐correlation potential. We have modeled ZnO doped with 6.25, 12.5, and 18.75% of Co. It pointed out that the band gap decrease and the magnetic moments increase with the atomic fraction of Cobalt. The ZnxCo1–xO is found to be a semiconductor, where the filled‐states are located in the valence bands and the empty ones above the conduction band edge. The filled and empty d‐states are also shown to shift downwards and upwards in the valence and the conduction bands, respectively, with increase in the U potential. The analysis of the partial density of states reveals that the reduction of the ZnO band gap is due principally to the strong p–d interaction of O and Co.</div></front></TEI><affiliations><list><country><li>Algérie</li><li>France</li></country><region><li>Basse-Normandie</li><li>Région Normandie</li></region></list><tree><country name="Algérie"><noRegion><name sortKey="Rozale, H" sort="Rozale, H" uniqKey="Rozale H" first="H." last="Rozale">H. Rozale</name></noRegion><name sortKey="Lakdja, A" sort="Lakdja, A" uniqKey="Lakdja A" first="A." last="Lakdja">A. Lakdja</name><name sortKey="Lazreg, A" sort="Lazreg, A" uniqKey="Lazreg A" first="A." last="Lazreg">A. Lazreg</name></country><country name="France"><region name="Région Normandie"><name sortKey="Ruterana, P" sort="Ruterana, P" uniqKey="Ruterana P" first="P." last="Ruterana">P. Ruterana</name></region></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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