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Ab-initio Calculation of Half-Metal Ferrimagnetic Sn0.9Mn0.05Co0.05O2

Identifieur interne : 000248 ( PascalFrancis/Curation ); précédent : 000247; suivant : 000249

Ab-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 :

RBID : Pascal:12-0349377

Descripteurs français

English descriptors

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.
pA  
A01 01  1    @0 1557-1939
A03   1    @0 J. supercond. nov. magn.
A05       @2 25
A06       @2 6
A08 01  1  ENG  @1 Ab-initio Calculation of Half-Metal Ferrimagnetic Sn0.9Mn0.05Co0.05O2
A11 01  1    @1 MOUNKACHI (O.)
A11 02  1    @1 SALMANI (E.)
A11 03  1    @1 EL MOUSSAOUI (H.)
A11 04  1    @1 HAMEDOUN (M.)
A11 05  1    @1 EZ-ZAHRAOUY (H.)
A11 06  1    @1 BENYOUSSEF (A.)
A14 01      @1 Institute of Nanomaterials and Nanotechnology, MAScIR @2 Rabat @3 MAR @Z 1 aut. @Z 3 aut. @Z 4 aut. @Z 6 aut.
A14 02      @1 LMPHE, associe au CNRST (URAC 12), Faculté des Sciences, Universite Mohammed V-Agdal @2 Rabat @3 MAR @Z 2 aut. @Z 3 aut. @Z 5 aut. @Z 6 aut.
A14 03      @1 Hassan II Academy of Science and Technology @2 Rabat @3 MAR @Z 6 aut.
A20       @1 2069-2074
A21       @1 2012
A23 01      @0 ENG
A43 01      @1 INIST @2 21987 @5 354000508333350660
A44       @0 0000 @1 © 2012 INIST-CNRS. All rights reserved.
A45       @0 33 ref.
A47 01  1    @0 12-0349377
A60       @1 P
A61       @0 A
A64 01  1    @0 Journal of superconductivity and novel magnetism
A66 01      @0 USA
C01 01    ENG  @0 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.
C02 01  3    @0 001B70A15
C02 02  3    @0 001B70E50P
C03 01  3  FRE  @0 Etude théorique @5 21
C03 01  3  ENG  @0 Theoretical study @5 21
C03 02  3  FRE  @0 Calcul ab initio @5 41
C03 02  3  ENG  @0 Ab initio calculations @5 41
C03 03  3  FRE  @0 Semimétal @5 42
C03 03  3  ENG  @0 Semimetals @5 42
C03 04  3  FRE  @0 Densité spin @5 43
C03 04  3  ENG  @0 Spin density @5 43
C03 05  3  FRE  @0 Méthode fonctionnelle densité @5 44
C03 05  3  ENG  @0 Density functional method @5 44
C03 06  3  FRE  @0 Calcul KKR @5 45
C03 06  3  ENG  @0 KKR calculations @5 45
C03 07  3  FRE  @0 Calcul CPA @5 46
C03 07  3  ENG  @0 CPA calculations @5 46
C03 08  3  FRE  @0 Composé minéral @5 50
C03 08  3  ENG  @0 Inorganic compounds @5 50
C03 09  3  FRE  @0 Matériau dopé @5 51
C03 09  3  ENG  @0 Doped materials @5 51
C03 10  X  FRE  @0 Codopage @5 57
C03 10  X  ENG  @0 Codoping @5 57
C03 10  X  SPA  @0 Codrogado @5 57
C03 11  3  FRE  @0 Matériau ferrimagnétique @5 61
C03 11  3  ENG  @0 Ferrimagnetic materials @5 61
C03 12  X  FRE  @0 Oxyde d'étain @5 62
C03 12  X  ENG  @0 Tin oxide @5 62
C03 12  X  SPA  @0 Estaño óxido @5 62
C03 13  3  FRE  @0 Addition manganèse @5 63
C03 13  3  ENG  @0 Manganese additions @5 63
C03 14  3  FRE  @0 Impureté magnétique @5 64
C03 14  3  ENG  @0 Magnetic impurities @5 64
C03 15  3  FRE  @0 Addition cobalt @5 65
C03 15  3  ENG  @0 Cobalt additions @5 65
C03 16  X  FRE  @0 Approximation densité locale @5 66
C03 16  X  ENG  @0 Local density approximation @5 66
C03 16  X  SPA  @0 Aproximación densidad local @5 66
C03 17  3  FRE  @0 Hybridation @5 67
C03 17  3  ENG  @0 Hybridization @5 67
C03 18  3  FRE  @0 Structure bande @5 68
C03 18  3  ENG  @0 Band structure @5 68
C03 19  3  FRE  @0 Théorie bandes @5 69
C03 19  3  ENG  @0 Band theory @5 69
C03 20  3  FRE  @0 SnO2 @4 INC @5 83
C03 21  3  FRE  @0 7115M @4 INC @5 84
C03 22  3  FRE  @0 7550P @4 INC @5 92
N21       @1 268

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<title xml:lang="en" level="a">Ab-initio Calculation of Half-Metal Ferrimagnetic Sn
<sub>0.9</sub>
Mn
<sub>0.05</sub>
Co
<sub>0.05</sub>
O
<sub>2</sub>
</title>
<author>
<name sortKey="Mounkachi, O" sort="Mounkachi, O" uniqKey="Mounkachi O" first="O." last="Mounkachi">O. Mounkachi</name>
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<name sortKey="Salmani, E" sort="Salmani, E" uniqKey="Salmani E" first="E." last="Salmani">E. Salmani</name>
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<inist:fA14 i1="02">
<s1>LMPHE, associe au CNRST (URAC 12), Faculté des Sciences, Universite Mohammed V-Agdal</s1>
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<sZ>6 aut.</sZ>
</inist:fA14>
<country>Maroc</country>
</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>
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<name sortKey="Ez Zahraouy, H" sort="Ez Zahraouy, H" uniqKey="Ez Zahraouy H" first="H." last="Ez-Zahraouy">H. Ez-Zahraouy</name>
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<name sortKey="Benyoussef, A" sort="Benyoussef, A" uniqKey="Benyoussef A" first="A." last="Benyoussef">A. Benyoussef</name>
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<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>
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<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>
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<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>
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</fA44>
<fA45>
<s0>33 ref.</s0>
</fA45>
<fA47 i1="01" i2="1">
<s0>12-0349377</s0>
</fA47>
<fA60>
<s1>P</s1>
</fA60>
<fA61>
<s0>A</s0>
</fA61>
<fA64 i1="01" i2="1">
<s0>Journal of superconductivity and novel magnetism</s0>
</fA64>
<fA66 i1="01">
<s0>USA</s0>
</fA66>
<fC01 i1="01" l="ENG">
<s0>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.</s0>
</fC01>
<fC02 i1="01" i2="3">
<s0>001B70A15</s0>
</fC02>
<fC02 i1="02" i2="3">
<s0>001B70E50P</s0>
</fC02>
<fC03 i1="01" i2="3" l="FRE">
<s0>Etude théorique</s0>
<s5>21</s5>
</fC03>
<fC03 i1="01" i2="3" l="ENG">
<s0>Theoretical study</s0>
<s5>21</s5>
</fC03>
<fC03 i1="02" i2="3" l="FRE">
<s0>Calcul ab initio</s0>
<s5>41</s5>
</fC03>
<fC03 i1="02" i2="3" l="ENG">
<s0>Ab initio calculations</s0>
<s5>41</s5>
</fC03>
<fC03 i1="03" i2="3" l="FRE">
<s0>Semimétal</s0>
<s5>42</s5>
</fC03>
<fC03 i1="03" i2="3" l="ENG">
<s0>Semimetals</s0>
<s5>42</s5>
</fC03>
<fC03 i1="04" i2="3" l="FRE">
<s0>Densité spin</s0>
<s5>43</s5>
</fC03>
<fC03 i1="04" i2="3" l="ENG">
<s0>Spin density</s0>
<s5>43</s5>
</fC03>
<fC03 i1="05" i2="3" l="FRE">
<s0>Méthode fonctionnelle densité</s0>
<s5>44</s5>
</fC03>
<fC03 i1="05" i2="3" l="ENG">
<s0>Density functional method</s0>
<s5>44</s5>
</fC03>
<fC03 i1="06" i2="3" l="FRE">
<s0>Calcul KKR</s0>
<s5>45</s5>
</fC03>
<fC03 i1="06" i2="3" l="ENG">
<s0>KKR calculations</s0>
<s5>45</s5>
</fC03>
<fC03 i1="07" i2="3" l="FRE">
<s0>Calcul CPA</s0>
<s5>46</s5>
</fC03>
<fC03 i1="07" i2="3" l="ENG">
<s0>CPA calculations</s0>
<s5>46</s5>
</fC03>
<fC03 i1="08" i2="3" l="FRE">
<s0>Composé minéral</s0>
<s5>50</s5>
</fC03>
<fC03 i1="08" i2="3" l="ENG">
<s0>Inorganic compounds</s0>
<s5>50</s5>
</fC03>
<fC03 i1="09" i2="3" l="FRE">
<s0>Matériau dopé</s0>
<s5>51</s5>
</fC03>
<fC03 i1="09" i2="3" l="ENG">
<s0>Doped materials</s0>
<s5>51</s5>
</fC03>
<fC03 i1="10" i2="X" l="FRE">
<s0>Codopage</s0>
<s5>57</s5>
</fC03>
<fC03 i1="10" i2="X" l="ENG">
<s0>Codoping</s0>
<s5>57</s5>
</fC03>
<fC03 i1="10" i2="X" l="SPA">
<s0>Codrogado</s0>
<s5>57</s5>
</fC03>
<fC03 i1="11" i2="3" l="FRE">
<s0>Matériau ferrimagnétique</s0>
<s5>61</s5>
</fC03>
<fC03 i1="11" i2="3" l="ENG">
<s0>Ferrimagnetic materials</s0>
<s5>61</s5>
</fC03>
<fC03 i1="12" i2="X" l="FRE">
<s0>Oxyde d'étain</s0>
<s5>62</s5>
</fC03>
<fC03 i1="12" i2="X" l="ENG">
<s0>Tin oxide</s0>
<s5>62</s5>
</fC03>
<fC03 i1="12" i2="X" l="SPA">
<s0>Estaño óxido</s0>
<s5>62</s5>
</fC03>
<fC03 i1="13" i2="3" l="FRE">
<s0>Addition manganèse</s0>
<s5>63</s5>
</fC03>
<fC03 i1="13" i2="3" l="ENG">
<s0>Manganese additions</s0>
<s5>63</s5>
</fC03>
<fC03 i1="14" i2="3" l="FRE">
<s0>Impureté magnétique</s0>
<s5>64</s5>
</fC03>
<fC03 i1="14" i2="3" l="ENG">
<s0>Magnetic impurities</s0>
<s5>64</s5>
</fC03>
<fC03 i1="15" i2="3" l="FRE">
<s0>Addition cobalt</s0>
<s5>65</s5>
</fC03>
<fC03 i1="15" i2="3" l="ENG">
<s0>Cobalt additions</s0>
<s5>65</s5>
</fC03>
<fC03 i1="16" i2="X" l="FRE">
<s0>Approximation densité locale</s0>
<s5>66</s5>
</fC03>
<fC03 i1="16" i2="X" l="ENG">
<s0>Local density approximation</s0>
<s5>66</s5>
</fC03>
<fC03 i1="16" i2="X" l="SPA">
<s0>Aproximación densidad local</s0>
<s5>66</s5>
</fC03>
<fC03 i1="17" i2="3" l="FRE">
<s0>Hybridation</s0>
<s5>67</s5>
</fC03>
<fC03 i1="17" i2="3" l="ENG">
<s0>Hybridization</s0>
<s5>67</s5>
</fC03>
<fC03 i1="18" i2="3" l="FRE">
<s0>Structure bande</s0>
<s5>68</s5>
</fC03>
<fC03 i1="18" i2="3" l="ENG">
<s0>Band structure</s0>
<s5>68</s5>
</fC03>
<fC03 i1="19" i2="3" l="FRE">
<s0>Théorie bandes</s0>
<s5>69</s5>
</fC03>
<fC03 i1="19" i2="3" l="ENG">
<s0>Band theory</s0>
<s5>69</s5>
</fC03>
<fC03 i1="20" i2="3" l="FRE">
<s0>SnO2</s0>
<s4>INC</s4>
<s5>83</s5>
</fC03>
<fC03 i1="21" i2="3" l="FRE">
<s0>7115M</s0>
<s4>INC</s4>
<s5>84</s5>
</fC03>
<fC03 i1="22" i2="3" l="FRE">
<s0>7550P</s0>
<s4>INC</s4>
<s5>92</s5>
</fC03>
<fN21>
<s1>268</s1>
</fN21>
</pA>
</standard>
</inist>
</record>

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