Ab-initio Calculation of Half-Metal Ferrimagnetic Sn0.9Mn0.05Co0.05O2
Identifieur interne : 000248 ( PascalFrancis/Curation ); précédent : 000247; suivant : 000249Ab-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.
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Mn<sub>0.05</sub>
Co<sub>0.05</sub>
O<sub>2</sub>
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<sourceDesc><biblStruct><analytic><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>
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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>
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<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>
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<term>Théorie bandes</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>
</front>
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<fA08 i1="01" i2="1" l="ENG"><s1>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>
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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>
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<s5>62</s5>
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<s5>62</s5>
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<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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