CobaltMaghrebV1, PascalFrancis, Corpus, bibRecord, 000051

A Comparative First-Principles Study of Fe-, Co-and FeCo-Doped ZnO with Wurtzite and Zinc Blende Structures

Identifieur interne : 000051 ( PascalFrancis/Corpus ); précédent : 000050; suivant : 000052

A Comparative First-Principles Study of Fe-, Co-and FeCo-Doped ZnO with Wurtzite and Zinc Blende Structures

Auteurs : N. Mamouni ; A. Benyoussef ; A. El Kenz ; H. Ez-Zahraouy ; M. Loulidi ; E. H. Saidi ; M. Bououdina

Source :

Journal of superconductivity and novel magnetism [ 1557-1939 ] ; 2012.

RBID : Pascal:12-0316336

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.

Notice en format standard (ISO 2709)

Pour connaître la documentation sur le format Inist Standard.

A01	`01`	`1`		`@0 1557-1939`
A03		`1`		`@0 J. supercond. nov. magn.`
A05				`@2 25`
A06				`@2 5`
A08	`01`	`1`	`ENG`	`@1 A Comparative First-Principles Study of Fe-, Co-and FeCo-Doped ZnO with Wurtzite and Zinc Blende Structures`
A11	`01`	`1`		`@1 MAMOUNI (N.)`
A11	`02`	`1`		`@1 BENYOUSSEF (A.)`
A11	`03`	`1`		`@1 EL KENZ (A.)`
A11	`04`	`1`		`@1 EZ-ZAHRAOUY (H.)`
A11	`05`	`1`		`@1 LOULIDI (M.)`
A11	`06`	`1`		`@1 SAIDI (E. H.)`
A11	`07`	`1`		`@1 BOUOUDINA (M.)`
A14	`01`			`@1 Laboratoire de Magnétisme et de Physique des Hautes Energies, Departement de Physique, URAC 12 B.P. 1014, Faculté des Sciences @2 Rabat @3 MAR @Z 1 aut. @Z 2 aut. @Z 3 aut. @Z 4 aut. @Z 5 aut.`
A14	`02`			`@1 Laboratoire de Physique des Hautes Energies, Departement de Physique, B.P. 1014, Faculté des Sciences @2 Rabat @3 MAR @Z 6 aut.`
A14	`03`			`@1 Nanotechnology Centre, University of Bahrain, P.O. Box 32038 @2 Sukheer @3 BHR @Z 7 aut.`
A14	`04`			`@1 Department of Physics, College of Science, University of Bahrain, P.O. Box 32038 @2 Sukheer @3 BHR @Z 7 aut.`
A20				`@1 1579-1587`
A21				`@1 2012`
A23	`01`			`@0 ENG`
A43	`01`			`@1 INIST @2 21987 @5 354000506621630600`
A44				`@0 0000 @1 © 2012 INIST-CNRS. All rights reserved.`
A45				`@0 28 ref.`
A47	`01`	`1`		`@0 12-0316336`
A60				`@1 P`
A61				`@0 A`
A64	`01`	`1`		`@0 Journal of superconductivity and novel magnetism`
A66	`01`			`@0 USA`
C01	`01`		`ENG`	@0 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.
C02	`01`	`3`		`@0 001B70A20N`
C02	`02`	`3`		`@0 001B70E50P`
C03	`01`	`3`	`FRE`	`@0 Méthode fonctionnelle densité @5 02`
C03	`01`	`3`	`ENG`	`@0 Density functional method @5 02`
C03	`02`	`X`	`FRE`	`@0 Codopage @5 03`
C03	`02`	`X`	`ENG`	`@0 Codoping @5 03`
C03	`02`	`X`	`SPA`	`@0 Codrogado @5 03`
C03	`03`	`3`	`FRE`	`@0 Structure électronique @5 04`
C03	`03`	`3`	`ENG`	`@0 Electronic structure @5 04`
C03	`04`	`3`	`FRE`	`@0 Addition fer @5 05`
C03	`04`	`3`	`ENG`	`@0 Iron additions @5 05`
C03	`05`	`3`	`FRE`	`@0 Addition cobalt @5 06`
C03	`05`	`3`	`ENG`	`@0 Cobalt additions @5 06`
C03	`06`	`3`	`FRE`	`@0 Semimétal @5 07`
C03	`06`	`3`	`ENG`	`@0 Semimetals @5 07`
C03	`07`	`3`	`FRE`	`@0 Densité état électron @5 08`
C03	`07`	`3`	`ENG`	`@0 Electronic density of states @5 08`
C03	`08`	`3`	`FRE`	`@0 Ferromagnétisme @5 09`
C03	`08`	`3`	`ENG`	`@0 Ferromagnetism @5 09`
C03	`09`	`3`	`FRE`	`@0 Interaction échange @5 10`
C03	`09`	`3`	`ENG`	`@0 Exchange interactions @5 10`
C03	`10`	`3`	`FRE`	`@0 Calcul ab initio @5 11`
C03	`10`	`3`	`ENG`	`@0 Ab initio calculations @5 11`
C03	`11`	`3`	`FRE`	`@0 Bande impureté @5 12`
C03	`11`	`3`	`ENG`	`@0 Impurity bands @5 12`
C03	`12`	`3`	`FRE`	`@0 Moment magnétique @5 13`
C03	`12`	`3`	`ENG`	`@0 Magnetic moments @5 13`
C03	`13`	`3`	`FRE`	`@0 Semiconducteur semimagnétique @5 15`
C03	`13`	`3`	`ENG`	`@0 Semimagnetic semiconductors @5 15`
C03	`14`	`X`	`FRE`	`@0 Oxyde de zinc @5 16`
C03	`14`	`X`	`ENG`	`@0 Zinc oxide @5 16`
C03	`14`	`X`	`SPA`	`@0 Zinc óxido @5 16`
C03	`15`	`X`	`FRE`	`@0 Structure blende @5 17`
C03	`15`	`X`	`ENG`	`@0 Blende structure @5 17`
C03	`15`	`X`	`SPA`	`@0 Estructura blenda @5 17`
C03	`16`	`X`	`FRE`	`@0 Structure wurtzite @5 18`
C03	`16`	`X`	`ENG`	`@0 Wurtzite structure @5 18`
C03	`16`	`X`	`SPA`	`@0 Estructura wurtzita @5 18`
C03	`17`	`3`	`FRE`	`@0 Matériau diamagnétique @5 19`
C03	`17`	`3`	`ENG`	`@0 Diamagnetic materials @5 19`
C03	`18`	`3`	`FRE`	`@0 Matériau ferromagnétique @5 20`
C03	`18`	`3`	`ENG`	`@0 Ferromagnetic materials @5 20`
C03	`19`	`3`	`FRE`	`@0 ZnO @4 INC @5 52`
N21				`@1 240`

Format Inist (serveur)

NO :	PASCAL 12-0316336 INIST
ET :	A Comparative First-Principles Study of Fe-, Co-and FeCo-Doped ZnO with Wurtzite and Zinc Blende Structures
AU :	MAMOUNI (N.); BENYOUSSEF (A.); EL KENZ (A.); EZ-ZAHRAOUY (H.); LOULIDI (M.); SAIDI (E. H.); BOUOUDINA (M.)
AF :	Laboratoire de Magnétisme et de Physique des Hautes Energies, Departement de Physique, URAC 12 B.P. 1014, Faculté des Sciences/Rabat/Maroc (1 aut., 2 aut., 3 aut., 4 aut., 5 aut.); Laboratoire de Physique des Hautes Energies, Departement de Physique, B.P. 1014, Faculté des Sciences/Rabat/Maroc (6 aut.); Nanotechnology Centre, University of Bahrain, P.O. Box 32038/Sukheer/Bahreïn (7 aut.); Department of Physics, College of Science, University of Bahrain, P.O. Box 32038/Sukheer/Bahreïn (7 aut.)
DT :	Publication en série; Niveau analytique
SO :	Journal of superconductivity and novel magnetism; ISSN 1557-1939; Etats-Unis; Da. 2012; Vol. 25; No. 5; Pp. 1579-1587; Bibl. 28 ref.
LA :	Anglais
EA :	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.
CC :	001B70A20N; 001B70E50P
FD :	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
ED :	Density functional method; Codoping; Electronic structure; Iron additions; Cobalt additions; Semimetals; Electronic density of states; Ferromagnetism; Exchange interactions; Ab initio calculations; Impurity bands; Magnetic moments; Semimagnetic semiconductors; Zinc oxide; Blende structure; Wurtzite structure; Diamagnetic materials; Ferromagnetic materials
SD :	Codrogado; Zinc óxido; Estructura blenda; Estructura wurtzita
LO :	INIST-21987.354000506621630600
ID :	12-0316336

Links to Exploration step

Pascal:12-0316336

Le document en format XML

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<term>Addition cobalt</term>
<term>Semimétal</term>
<term>Densité état électron</term>
<term>Ferromagnétisme</term>
<term>Interaction échange</term>
<term>Calcul ab initio</term>
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<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>
<inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>1557-1939</s0>
</fA01>
<fA03 i2="1"><s0>J. supercond. nov. magn.</s0>
</fA03>
<fA05><s2>25</s2>
</fA05>
<fA06><s2>5</s2>
</fA06>
<fA08 i1="01" i2="1" l="ENG"><s1>A Comparative First-Principles Study of Fe-, Co-and FeCo-Doped ZnO with Wurtzite and Zinc Blende Structures</s1>
</fA08>
<fA11 i1="01" i2="1"><s1>MAMOUNI (N.)</s1>
</fA11>
<fA11 i1="02" i2="1"><s1>BENYOUSSEF (A.)</s1>
</fA11>
<fA11 i1="03" i2="1"><s1>EL KENZ (A.)</s1>
</fA11>
<fA11 i1="04" i2="1"><s1>EZ-ZAHRAOUY (H.)</s1>
</fA11>
<fA11 i1="05" i2="1"><s1>LOULIDI (M.)</s1>
</fA11>
<fA11 i1="06" i2="1"><s1>SAIDI (E. H.)</s1>
</fA11>
<fA11 i1="07" i2="1"><s1>BOUOUDINA (M.)</s1>
</fA11>
<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>
</fA14>
<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>
</fA14>
<fA14 i1="03"><s1>Nanotechnology Centre, University of Bahrain, P.O. Box 32038</s1>
<s2>Sukheer</s2>
<s3>BHR</s3>
<sZ>7 aut.</sZ>
</fA14>
<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>
</fA14>
<fA20><s1>1579-1587</s1>
</fA20>
<fA21><s1>2012</s1>
</fA21>
<fA23 i1="01"><s0>ENG</s0>
</fA23>
<fA43 i1="01"><s1>INIST</s1>
<s2>21987</s2>
<s5>354000506621630600</s5>
</fA43>
<fA44><s0>0000</s0>
<s1>© 2012 INIST-CNRS. All rights reserved.</s1>
</fA44>
<fA45><s0>28 ref.</s0>
</fA45>
<fA47 i1="01" i2="1"><s0>12-0316336</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>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.</s0>
</fC01>
<fC02 i1="01" i2="3"><s0>001B70A20N</s0>
</fC02>
<fC02 i1="02" i2="3"><s0>001B70E50P</s0>
</fC02>
<fC03 i1="01" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0>
<s5>02</s5>
</fC03>
<fC03 i1="01" i2="3" l="ENG"><s0>Density functional method</s0>
<s5>02</s5>
</fC03>
<fC03 i1="02" i2="X" l="FRE"><s0>Codopage</s0>
<s5>03</s5>
</fC03>
<fC03 i1="02" i2="X" l="ENG"><s0>Codoping</s0>
<s5>03</s5>
</fC03>
<fC03 i1="02" i2="X" l="SPA"><s0>Codrogado</s0>
<s5>03</s5>
</fC03>
<fC03 i1="03" i2="3" l="FRE"><s0>Structure électronique</s0>
<s5>04</s5>
</fC03>
<fC03 i1="03" i2="3" l="ENG"><s0>Electronic structure</s0>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="3" l="FRE"><s0>Addition fer</s0>
<s5>05</s5>
</fC03>
<fC03 i1="04" i2="3" l="ENG"><s0>Iron additions</s0>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="3" l="FRE"><s0>Addition cobalt</s0>
<s5>06</s5>
</fC03>
<fC03 i1="05" i2="3" l="ENG"><s0>Cobalt additions</s0>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="3" l="FRE"><s0>Semimétal</s0>
<s5>07</s5>
</fC03>
<fC03 i1="06" i2="3" l="ENG"><s0>Semimetals</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="3" l="FRE"><s0>Densité état électron</s0>
<s5>08</s5>
</fC03>
<fC03 i1="07" i2="3" l="ENG"><s0>Electronic density of states</s0>
<s5>08</s5>
</fC03>
<fC03 i1="08" i2="3" l="FRE"><s0>Ferromagnétisme</s0>
<s5>09</s5>
</fC03>
<fC03 i1="08" i2="3" l="ENG"><s0>Ferromagnetism</s0>
<s5>09</s5>
</fC03>
<fC03 i1="09" i2="3" l="FRE"><s0>Interaction échange</s0>
<s5>10</s5>
</fC03>
<fC03 i1="09" i2="3" l="ENG"><s0>Exchange interactions</s0>
<s5>10</s5>
</fC03>
<fC03 i1="10" i2="3" l="FRE"><s0>Calcul ab initio</s0>
<s5>11</s5>
</fC03>
<fC03 i1="10" i2="3" l="ENG"><s0>Ab initio calculations</s0>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="3" l="FRE"><s0>Bande impureté</s0>
<s5>12</s5>
</fC03>
<fC03 i1="11" i2="3" l="ENG"><s0>Impurity bands</s0>
<s5>12</s5>
</fC03>
<fC03 i1="12" i2="3" l="FRE"><s0>Moment magnétique</s0>
<s5>13</s5>
</fC03>
<fC03 i1="12" i2="3" l="ENG"><s0>Magnetic moments</s0>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="3" l="FRE"><s0>Semiconducteur semimagnétique</s0>
<s5>15</s5>
</fC03>
<fC03 i1="13" i2="3" l="ENG"><s0>Semimagnetic semiconductors</s0>
<s5>15</s5>
</fC03>
<fC03 i1="14" i2="X" l="FRE"><s0>Oxyde de zinc</s0>
<s5>16</s5>
</fC03>
<fC03 i1="14" i2="X" l="ENG"><s0>Zinc oxide</s0>
<s5>16</s5>
</fC03>
<fC03 i1="14" i2="X" l="SPA"><s0>Zinc óxido</s0>
<s5>16</s5>
</fC03>
<fC03 i1="15" i2="X" l="FRE"><s0>Structure blende</s0>
<s5>17</s5>
</fC03>
<fC03 i1="15" i2="X" l="ENG"><s0>Blende structure</s0>
<s5>17</s5>
</fC03>
<fC03 i1="15" i2="X" l="SPA"><s0>Estructura blenda</s0>
<s5>17</s5>
</fC03>
<fC03 i1="16" i2="X" l="FRE"><s0>Structure wurtzite</s0>
<s5>18</s5>
</fC03>
<fC03 i1="16" i2="X" l="ENG"><s0>Wurtzite structure</s0>
<s5>18</s5>
</fC03>
<fC03 i1="16" i2="X" l="SPA"><s0>Estructura wurtzita</s0>
<s5>18</s5>
</fC03>
<fC03 i1="17" i2="3" l="FRE"><s0>Matériau diamagnétique</s0>
<s5>19</s5>
</fC03>
<fC03 i1="17" i2="3" l="ENG"><s0>Diamagnetic materials</s0>
<s5>19</s5>
</fC03>
<fC03 i1="18" i2="3" l="FRE"><s0>Matériau ferromagnétique</s0>
<s5>20</s5>
</fC03>
<fC03 i1="18" i2="3" l="ENG"><s0>Ferromagnetic materials</s0>
<s5>20</s5>
</fC03>
<fC03 i1="19" i2="3" l="FRE"><s0>ZnO</s0>
<s4>INC</s4>
<s5>52</s5>
</fC03>
<fN21><s1>240</s1>
</fN21>
</pA>
</standard>
<server><NO>PASCAL 12-0316336 INIST</NO>
<ET>A Comparative First-Principles Study of Fe-, Co-and FeCo-Doped ZnO with Wurtzite and Zinc Blende Structures</ET>
<AU>MAMOUNI (N.); BENYOUSSEF (A.); EL KENZ (A.); EZ-ZAHRAOUY (H.); LOULIDI (M.); SAIDI (E. H.); BOUOUDINA (M.)</AU>
<AF>Laboratoire de Magnétisme et de Physique des Hautes Energies, Departement de Physique, URAC 12 B.P. 1014, Faculté des Sciences/Rabat/Maroc (1 aut., 2 aut., 3 aut., 4 aut., 5 aut.); Laboratoire de Physique des Hautes Energies, Departement de Physique, B.P. 1014, Faculté des Sciences/Rabat/Maroc (6 aut.); Nanotechnology Centre, University of Bahrain, P.O. Box 32038/Sukheer/Bahreïn (7 aut.); Department of Physics, College of Science, University of Bahrain, P.O. Box 32038/Sukheer/Bahreïn (7 aut.)</AF>
<DT>Publication en série; Niveau analytique</DT>
<SO>Journal of superconductivity and novel magnetism; ISSN 1557-1939; Etats-Unis; Da. 2012; Vol. 25; No. 5; Pp. 1579-1587; Bibl. 28 ref.</SO>
<LA>Anglais</LA>
<EA>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.</EA>
<CC>001B70A20N; 001B70E50P</CC>
<FD>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</FD>
<ED>Density functional method; Codoping; Electronic structure; Iron additions; Cobalt additions; Semimetals; Electronic density of states; Ferromagnetism; Exchange interactions; Ab initio calculations; Impurity bands; Magnetic moments; Semimagnetic semiconductors; Zinc oxide; Blende structure; Wurtzite structure; Diamagnetic materials; Ferromagnetic materials</ED>
<SD>Codrogado; Zinc óxido; Estructura blenda; Estructura wurtzita</SD>
<LO>INIST-21987.354000506621630600</LO>
<ID>12-0316336</ID>
</server>
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A Comparative First-Principles Study of Fe-, Co-and FeCo-Doped ZnO with Wurtzite and Zinc Blende Structures

A Comparative First-Principles Study of Fe-, Co-and FeCo-Doped ZnO with Wurtzite and Zinc Blende Structures

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