Ab-initio Calculation of Half-Metal Ferrimagnetic Sn0.9Mn0.05Co0.05O2
Identifieur interne : 000457 ( Main/Exploration ); précédent : 000456; suivant : 000458Ab-initio Calculation of Half-Metal Ferrimagnetic Sn0.9Mn0.05Co0.05O2
Auteurs : O. Mounkachi [Maroc] ; E. Salmani [Maroc] ; H. El Moussaoui [Maroc] ; M. Hamedoun [Maroc] ; H. Ez-Zahraouy [Maroc] ; A. Benyoussef [Maroc]Source :
- Journal of superconductivity and novel magnetism [ 1557-1939 ] ; 2012.
Descripteurs français
- Pascal (Inist)
- Etude théorique, Calcul ab initio, Semimétal, Densité spin, Méthode fonctionnelle densité, Calcul KKR, Calcul CPA, Composé minéral, Matériau dopé, Codopage, Matériau ferrimagnétique, Oxyde d'étain, Addition manganèse, Impureté magnétique, Addition cobalt, Approximation densité locale, Hybridation, Structure bande, Théorie bandes, SnO2, 7115M, 7550P.
- Wicri :
- topic : Composé minéral.
English descriptors
- KwdEn :
- Ab initio calculations, Band structure, Band theory, CPA calculations, Cobalt additions, Codoping, Density functional method, Doped materials, Ferrimagnetic materials, Hybridization, Inorganic compounds, KKR calculations, Local density approximation, Magnetic impurities, Manganese additions, Semimetals, Spin density, Theoretical study, Tin oxide.
Abstract
Based on first-principles spin-density functional calculations, using the Korringa-Kohn-Rostoker (KKR) method combined with the coherent potential approximation (CPA), we investigated the half-metallic ferrimagnetic properties of SnO2 codoped with Mn and Co impurities (Sn0.90(Mn0.05, Co0.05)O2) within the self-interaction-corrected (SIC) local density approximation. Mechanism of hybridization and interaction between magnetic ions in Sn0.90(Mn0.05, Co0.05)O2 is investigated. The band structure model has been used to explain the strong ferrimagnetic interaction observed and the mechanism that stabilizes this state is proposed.
Affiliations:
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Mounkachi</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Institute of Nanomaterials and Nanotechnology, MAScIR</s1><s2>Rabat</s2><s3>MAR</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><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="Salmani, E" sort="Salmani, E" uniqKey="Salmani E" first="E." last="Salmani">E. Salmani</name><affiliation wicri:level="3"><inist:fA14 i1="02"><s1>LMPHE, associe au CNRST (URAC 12), Faculté des Sciences, Universite Mohammed V-Agdal</s1><s2>Rabat</s2><s3>MAR</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>5 aut.</sZ><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="El Moussaoui, H" sort="El Moussaoui, H" uniqKey="El Moussaoui H" first="H." last="El Moussaoui">H. El Moussaoui</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Institute of Nanomaterials and Nanotechnology, MAScIR</s1><s2>Rabat</s2><s3>MAR</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Maroc</country><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation><affiliation wicri:level="3"><inist:fA14 i1="02"><s1>LMPHE, associe au CNRST (URAC 12), Faculté des Sciences, Universite Mohammed V-Agdal</s1><s2>Rabat</s2><s3>MAR</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>5 aut.</sZ><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="Hamedoun, M" sort="Hamedoun, M" uniqKey="Hamedoun M" first="M." last="Hamedoun">M. Hamedoun</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Institute of Nanomaterials and Nanotechnology, MAScIR</s1><s2>Rabat</s2><s3>MAR</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><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="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="02"><s1>LMPHE, associe au CNRST (URAC 12), Faculté des Sciences, Universite Mohammed V-Agdal</s1><s2>Rabat</s2><s3>MAR</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>5 aut.</sZ><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="Benyoussef, A" sort="Benyoussef, A" uniqKey="Benyoussef A" first="A." last="Benyoussef">A. Benyoussef</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Institute of Nanomaterials and Nanotechnology, MAScIR</s1><s2>Rabat</s2><s3>MAR</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ><sZ>4 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Maroc</country><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation><affiliation wicri:level="3"><inist:fA14 i1="02"><s1>LMPHE, associe au CNRST (URAC 12), Faculté des Sciences, Universite Mohammed V-Agdal</s1><s2>Rabat</s2><s3>MAR</s3><sZ>2 aut.</sZ><sZ>3 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Maroc</country><placeName><settlement type="city">Rabat</settlement><region nuts="2">Rabat-Salé-Kénitra</region></placeName></affiliation><affiliation wicri:level="3"><inist:fA14 i1="03"><s1>Hassan II Academy of Science and Technology</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></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>Band structure</term><term>Band theory</term><term>CPA calculations</term><term>Cobalt additions</term><term>Codoping</term><term>Density functional method</term><term>Doped materials</term><term>Ferrimagnetic materials</term><term>Hybridization</term><term>Inorganic compounds</term><term>KKR calculations</term><term>Local density approximation</term><term>Magnetic impurities</term><term>Manganese additions</term><term>Semimetals</term><term>Spin density</term><term>Theoretical study</term><term>Tin oxide</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Etude théorique</term><term>Calcul ab initio</term><term>Semimétal</term><term>Densité spin</term><term>Méthode fonctionnelle densité</term><term>Calcul KKR</term><term>Calcul CPA</term><term>Composé minéral</term><term>Matériau dopé</term><term>Codopage</term><term>Matériau ferrimagnétique</term><term>Oxyde d'étain</term><term>Addition manganèse</term><term>Impureté magnétique</term><term>Addition cobalt</term><term>Approximation densité locale</term><term>Hybridation</term><term>Structure bande</term><term>Théorie bandes</term><term>SnO2</term><term>7115M</term><term>7550P</term></keywords><keywords scheme="Wicri" type="topic" xml:lang="fr"><term>Composé minéral</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Based on first-principles spin-density functional calculations, using the Korringa-Kohn-Rostoker (KKR) method combined with the coherent potential approximation (CPA), we investigated the half-metallic ferrimagnetic properties of SnO<sub>2</sub> codoped with Mn and Co impurities (Sn<sub>0.90</sub>(Mn<sub>0.05</sub>, Co<sub>0.05</sub>)O<sub>2</sub>) within the self-interaction-corrected (SIC) local density approximation. Mechanism of hybridization and interaction between magnetic ions in Sn<sub>0.90</sub>(Mn<sub>0.05</sub>, Co<sub>0.05</sub>)O<sub>2</sub> is investigated. The band structure model has been used to explain the strong ferrimagnetic interaction observed and the mechanism that stabilizes this state is proposed.</div></front></TEI><affiliations><list><country><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="Mounkachi, O" sort="Mounkachi, O" uniqKey="Mounkachi O" first="O." last="Mounkachi">O. Mounkachi</name></region><name sortKey="Benyoussef, A" sort="Benyoussef, A" uniqKey="Benyoussef A" first="A." last="Benyoussef">A. Benyoussef</name><name sortKey="Benyoussef, A" sort="Benyoussef, A" uniqKey="Benyoussef A" first="A." last="Benyoussef">A. Benyoussef</name><name sortKey="Benyoussef, A" sort="Benyoussef, A" uniqKey="Benyoussef A" first="A." last="Benyoussef">A. Benyoussef</name><name sortKey="El Moussaoui, H" sort="El Moussaoui, H" uniqKey="El Moussaoui H" first="H." last="El Moussaoui">H. El Moussaoui</name><name sortKey="El Moussaoui, H" sort="El Moussaoui, H" uniqKey="El Moussaoui H" first="H." last="El Moussaoui">H. El Moussaoui</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="Hamedoun, M" sort="Hamedoun, M" uniqKey="Hamedoun M" first="M." last="Hamedoun">M. Hamedoun</name><name sortKey="Salmani, E" sort="Salmani, E" uniqKey="Salmani E" first="E." last="Salmani">E. Salmani</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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