A Comparative First-Principles Study of Fe-, Co-and FeCo-Doped ZnO with Wurtzite and Zinc Blende Structures
Identifieur interne : 000458 ( Main/Exploration ); précédent : 000457; suivant : 000459A Comparative First-Principles Study of Fe-, Co-and FeCo-Doped ZnO with Wurtzite and Zinc Blende Structures
Auteurs : N. Mamouni [Maroc] ; A. Benyoussef [Maroc] ; A. El Kenz [Maroc] ; H. Ez-Zahraouy [Maroc] ; M. Loulidi [Maroc] ; E. H. Saidi [Maroc] ; M. Bououdina [Bahreïn]Source :
- Journal of superconductivity and novel magnetism [ 1557-1939 ] ; 2012.
Descripteurs français
- Pascal (Inist)
- Méthode fonctionnelle densité, Codopage, Structure électronique, Addition fer, Addition cobalt, Semimétal, Densité état électron, Ferromagnétisme, Interaction échange, Calcul ab initio, Bande impureté, Moment magnétique, Semiconducteur semimagnétique, Oxyde de zinc, Structure blende, Structure wurtzite, Matériau diamagnétique, Matériau ferromagnétique, ZnO.
English descriptors
- KwdEn :
- Ab initio calculations, Blende structure, Cobalt additions, Codoping, Density functional method, Diamagnetic materials, Electronic density of states, Electronic structure, Exchange interactions, Ferromagnetic materials, Ferromagnetism, Impurity bands, Iron additions, Magnetic moments, Semimagnetic semiconductors, Semimetals, Wurtzite structure, Zinc oxide.
Abstract
First-principles study of the electronic and magnetic properties of zinc-blende and wurtzite structures of Fe-, Co-, and FeCo-doped ZnO is presented. It is found that after doping, this diamagnetic material becomes ferromagnetic and half-metallic. It is also shown that the half-metallicity may be obtained for ZnFeO, ZnCoO, and ZnFe-CoO. The analysis of the spin density reveals that the ferromagnetic phase is due to the ferromagnetic coupling between the p-d states. The effects of Fe on the magnetic properties of ZB and WZ Fe-doped ZnO compound have been investigated with the GGA calculations. In order to understand the role of Fe atom in the ferromagnetism, the density of states both in the presence and absence of Co doping, were calculated. The obtained results show the presence of coupling between Co and Fe atoms through the spin-split impurity band exchange mechanism. More importantly, the calculations show that the magnetic moment changes sensitively with the type of structure of ZnO, zinc-blende, or wurtzite. A discussion by comparing the results obtained in this study and the experimental results reported in the literature of similar systems show a very good agreement.
Affiliations:
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Ez-Zahraouy</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Laboratoire de Magnétisme et de Physique des Hautes Energies, Departement de Physique, URAC 12 B.P. 1014, Faculté des Sciences</s1><s2>Rabat</s2><s3>MAR</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Maroc</country><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation></author><author><name sortKey="Loulidi, M" sort="Loulidi, M" uniqKey="Loulidi M" first="M." last="Loulidi">M. Loulidi</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Laboratoire de Magnétisme et de Physique des Hautes Energies, Departement de Physique, URAC 12 B.P. 1014, Faculté des Sciences</s1><s2>Rabat</s2><s3>MAR</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Maroc</country><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation></author><author><name sortKey="Saidi, E H" sort="Saidi, E H" uniqKey="Saidi E" first="E. H." last="Saidi">E. H. Saidi</name><affiliation wicri:level="3"><inist:fA14 i1="02"><s1>Laboratoire de Physique des Hautes Energies, Departement de Physique, B.P. 1014, Faculté des Sciences</s1><s2>Rabat</s2><s3>MAR</s3><sZ>6 aut.</sZ></inist:fA14><country>Maroc</country><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation></author><author><name sortKey="Bououdina, M" sort="Bououdina, M" uniqKey="Bououdina M" first="M." last="Bououdina">M. Bououdina</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Nanotechnology Centre, University of Bahrain, P.O. Box 32038</s1><s2>Sukheer</s2><s3>BHR</s3><sZ>7 aut.</sZ></inist:fA14><country>Bahreïn</country><wicri:noRegion>Sukheer</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>Department of Physics, College of Science, University of Bahrain, P.O. Box 32038</s1><s2>Sukheer</s2><s3>BHR</s3><sZ>7 aut.</sZ></inist:fA14><country>Bahreïn</country><wicri:noRegion>Sukheer</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">INIST</idno><idno type="inist">12-0316336</idno><date when="2012">2012</date><idno type="stanalyst">PASCAL 12-0316336 INIST</idno><idno type="RBID">Pascal:12-0316336</idno><idno type="wicri:Area/PascalFrancis/Corpus">000051</idno><idno type="wicri:Area/PascalFrancis/Curation">000244</idno><idno type="wicri:Area/PascalFrancis/Checkpoint">000057</idno><idno type="wicri:explorRef" wicri:stream="PascalFrancis" wicri:step="Checkpoint">000057</idno><idno type="wicri:doubleKey">1557-1939:2012:Mamouni N:a:comparative:first</idno><idno type="wicri:Area/Main/Merge">000460</idno><idno type="wicri:Area/Main/Curation">000458</idno><idno type="wicri:Area/Main/Exploration">000458</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">A Comparative First-Principles Study of Fe-, Co-and FeCo-Doped ZnO with Wurtzite and Zinc Blende Structures</title><author><name sortKey="Mamouni, N" sort="Mamouni, N" uniqKey="Mamouni N" first="N." last="Mamouni">N. Mamouni</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Laboratoire de Magnétisme et de Physique des Hautes Energies, Departement de Physique, URAC 12 B.P. 1014, Faculté des Sciences</s1><s2>Rabat</s2><s3>MAR</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Maroc</country><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation></author><author><name sortKey="Benyoussef, A" sort="Benyoussef, A" uniqKey="Benyoussef A" first="A." last="Benyoussef">A. Benyoussef</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Laboratoire de Magnétisme et de Physique des Hautes Energies, Departement de Physique, URAC 12 B.P. 1014, Faculté des Sciences</s1><s2>Rabat</s2><s3>MAR</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Maroc</country><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation></author><author><name sortKey="El Kenz, A" sort="El Kenz, A" uniqKey="El Kenz A" first="A." last="El Kenz">A. El Kenz</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Laboratoire de Magnétisme et de Physique des Hautes Energies, Departement de Physique, URAC 12 B.P. 1014, Faculté des Sciences</s1><s2>Rabat</s2><s3>MAR</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Maroc</country><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation></author><author><name sortKey="Ez Zahraouy, H" sort="Ez Zahraouy, H" uniqKey="Ez Zahraouy H" first="H." last="Ez-Zahraouy">H. Ez-Zahraouy</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Laboratoire de Magnétisme et de Physique des Hautes Energies, Departement de Physique, URAC 12 B.P. 1014, Faculté des Sciences</s1><s2>Rabat</s2><s3>MAR</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Maroc</country><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation></author><author><name sortKey="Loulidi, M" sort="Loulidi, M" uniqKey="Loulidi M" first="M." last="Loulidi">M. Loulidi</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Laboratoire de Magnétisme et de Physique des Hautes Energies, Departement de Physique, URAC 12 B.P. 1014, Faculté des Sciences</s1><s2>Rabat</s2><s3>MAR</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ></inist:fA14><country>Maroc</country><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation></author><author><name sortKey="Saidi, E H" sort="Saidi, E H" uniqKey="Saidi E" first="E. H." last="Saidi">E. H. Saidi</name><affiliation wicri:level="3"><inist:fA14 i1="02"><s1>Laboratoire de Physique des Hautes Energies, Departement de Physique, B.P. 1014, Faculté des Sciences</s1><s2>Rabat</s2><s3>MAR</s3><sZ>6 aut.</sZ></inist:fA14><country>Maroc</country><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation></author><author><name sortKey="Bououdina, M" sort="Bououdina, M" uniqKey="Bououdina M" first="M." last="Bououdina">M. Bououdina</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Nanotechnology Centre, University of Bahrain, P.O. Box 32038</s1><s2>Sukheer</s2><s3>BHR</s3><sZ>7 aut.</sZ></inist:fA14><country>Bahreïn</country><wicri:noRegion>Sukheer</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>Department of Physics, College of Science, University of Bahrain, P.O. Box 32038</s1><s2>Sukheer</s2><s3>BHR</s3><sZ>7 aut.</sZ></inist:fA14><country>Bahreïn</country><wicri:noRegion>Sukheer</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">Journal of superconductivity and novel magnetism</title><title level="j" type="abbreviated">J. supercond. nov. magn.</title><idno type="ISSN">1557-1939</idno><imprint><date when="2012">2012</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Journal of superconductivity and novel magnetism</title><title level="j" type="abbreviated">J. supercond. nov. magn.</title><idno type="ISSN">1557-1939</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Ab initio calculations</term><term>Blende structure</term><term>Cobalt additions</term><term>Codoping</term><term>Density functional method</term><term>Diamagnetic materials</term><term>Electronic density of states</term><term>Electronic structure</term><term>Exchange interactions</term><term>Ferromagnetic materials</term><term>Ferromagnetism</term><term>Impurity bands</term><term>Iron additions</term><term>Magnetic moments</term><term>Semimagnetic semiconductors</term><term>Semimetals</term><term>Wurtzite structure</term><term>Zinc oxide</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Méthode fonctionnelle densité</term><term>Codopage</term><term>Structure électronique</term><term>Addition fer</term><term>Addition cobalt</term><term>Semimétal</term><term>Densité état électron</term><term>Ferromagnétisme</term><term>Interaction échange</term><term>Calcul ab initio</term><term>Bande impureté</term><term>Moment magnétique</term><term>Semiconducteur semimagnétique</term><term>Oxyde de zinc</term><term>Structure blende</term><term>Structure wurtzite</term><term>Matériau diamagnétique</term><term>Matériau ferromagnétique</term><term>ZnO</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">First-principles study of the electronic and magnetic properties of zinc-blende and wurtzite structures of Fe-, Co-, and FeCo-doped ZnO is presented. It is found that after doping, this diamagnetic material becomes ferromagnetic and half-metallic. It is also shown that the half-metallicity may be obtained for ZnFeO, ZnCoO, and ZnFe-CoO. The analysis of the spin density reveals that the ferromagnetic phase is due to the ferromagnetic coupling between the p-d states. The effects of Fe on the magnetic properties of ZB and WZ Fe-doped ZnO compound have been investigated with the GGA calculations. In order to understand the role of Fe atom in the ferromagnetism, the density of states both in the presence and absence of Co doping, were calculated. The obtained results show the presence of coupling between Co and Fe atoms through the spin-split impurity band exchange mechanism. More importantly, the calculations show that the magnetic moment changes sensitively with the type of structure of ZnO, zinc-blende, or wurtzite. A discussion by comparing the results obtained in this study and the experimental results reported in the literature of similar systems show a very good agreement.</div></front></TEI><affiliations><list><country><li>Bahreïn</li><li>Maroc</li></country><region><li>Rabat-Salé-Kénitra</li></region><settlement><li>Rabat</li></settlement></list><tree><country name="Maroc"><region name="Rabat-Salé-Kénitra"><name sortKey="Mamouni, N" sort="Mamouni, N" uniqKey="Mamouni N" first="N." last="Mamouni">N. Mamouni</name></region><name sortKey="Benyoussef, A" sort="Benyoussef, A" uniqKey="Benyoussef A" first="A." last="Benyoussef">A. Benyoussef</name><name sortKey="El Kenz, A" sort="El Kenz, A" uniqKey="El Kenz A" first="A." last="El Kenz">A. El Kenz</name><name sortKey="Ez Zahraouy, H" sort="Ez Zahraouy, H" uniqKey="Ez Zahraouy H" first="H." last="Ez-Zahraouy">H. Ez-Zahraouy</name><name sortKey="Loulidi, M" sort="Loulidi, M" uniqKey="Loulidi M" first="M." last="Loulidi">M. Loulidi</name><name sortKey="Saidi, E H" sort="Saidi, E H" uniqKey="Saidi E" first="E. H." last="Saidi">E. H. Saidi</name></country><country name="Bahreïn"><noRegion><name sortKey="Bououdina, M" sort="Bououdina, M" uniqKey="Bououdina M" first="M." last="Bououdina">M. Bououdina</name></noRegion><name sortKey="Bououdina, M" sort="Bououdina, M" uniqKey="Bououdina M" first="M." last="Bououdina">M. Bououdina</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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