Electronic and magnetic properties of Co-doped ZnO: First principles study
Identifieur interne :
000088 ( PascalFrancis/Corpus );
précédent :
000087;
suivant :
000089
Electronic and magnetic properties of Co-doped ZnO: First principles study
Auteurs : H. Rozale ;
A. Lakdja ;
A. Lazreg ;
P. RuteranaSource :
-
Physica status solidi. B. Basic research [ 0370-1972 ] ; 2010.
RBID : Pascal:10-0362570
Descripteurs français
- Pascal (Inist)
- Structure électronique,
Propriété magnétique,
Addition cobalt,
Méthode fonctionnelle densité,
Calcul APW,
Approximation densité spin locale,
Interaction échange,
Dopage,
Bande interdite,
Moment magnétique,
Bande valence,
Densité état électron,
Oxyde de zinc,
Semiconducteur,
ZnO.
English descriptors
- KwdEn :
- APW calculations,
Cobalt additions,
Density functional method,
Doping,
Electronic density of states,
Electronic structure,
Energy gap,
Exchange interactions,
Local spin density approximation,
Magnetic moments,
Magnetic properties,
Semiconductor materials,
Valence bands,
Zinc oxide.
Abstract
In order to investigate the electronic and magnetic properties of Co-ZnO alloys, we used a full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT), as implement in the WIEN2K package. This work is carried out within the LSDA approximation as the exchange-correlation potential. We have modeled ZnO doped with 6.25, 12.5, and 18.75% of Co. It pointed out that the band gap decrease and the magnetic moments increase with the atomic fraction of Cobalt. The ZnxCo1-xO is found to be a semiconductor, where the filled-states are located in the valence bands and the empty ones above the conduction band edge. The filled and empty d-states are also shown to shift downwards and upwards in the valence and the conduction bands, respectively, with increase in the U potential. The analysis of the partial density of states reveals that the reduction of the ZnO band gap is due principally to the strong p-d interaction of O and Co.
Notice en format standard (ISO 2709)
Pour connaître la documentation sur le format Inist Standard.
| pA |
| A01 | 01 | 1 | | @0 0370-1972 |
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| A02 | 01 | | | @0 PSSBBD |
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| A03 | | 1 | | @0 Phys. status solidi, B, Basic res. |
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| A05 | | | | @2 247 |
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| A06 | | | | @2 7 |
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| A08 | 01 | 1 | ENG | @1 Electronic and magnetic properties of Co-doped ZnO: First principles study |
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| A11 | 01 | 1 | | @1 ROZALE (H.) |
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| A11 | 02 | 1 | | @1 LAKDJA (A.) |
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| A11 | 03 | 1 | | @1 LAZREG (A.) |
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| A11 | 04 | 1 | | @1 RUTERANA (P.) |
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| A14 | 01 | | | @1 Modelling and Simulation in Materials Science Laboratory (MSMSL), University of Sidi Bel-Abbes @2 Sidi Bel-Abbes 22000 @3 DZA @Z 1 aut. @Z 2 aut. @Z 3 aut. |
|---|
| A14 | 02 | | | @1 CIMAP, CNRS-ENSICAEN-CEA-UCBN, 6 Boulevard Maréchal Juin @2 Caen 14050 @3 FRA @Z 4 aut. |
|---|
| A20 | | | | @1 1641-1644 |
|---|
| A21 | | | | @1 2010 |
|---|
| A23 | 01 | | | @0 ENG |
|---|
| A43 | 01 | | | @1 INIST @2 10183B @5 354000191661650090 |
|---|
| A44 | | | | @0 0000 @1 © 2010 INIST-CNRS. All rights reserved. |
|---|
| A45 | | | | @0 32 ref. |
|---|
| A47 | 01 | 1 | | @0 10-0362570 |
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| A60 | | | | @1 P @2 C |
|---|
| A61 | | | | @0 A |
|---|
| A64 | 01 | 1 | | @0 Physica status solidi. B. Basic research |
|---|
| A66 | 01 | | | @0 DEU |
|---|
| C01 | 01 | | ENG | @0 In order to investigate the electronic and magnetic properties of Co-ZnO alloys, we used a full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT), as implement in the WIEN2K package. This work is carried out within the LSDA approximation as the exchange-correlation potential. We have modeled ZnO doped with 6.25, 12.5, and 18.75% of Co. It pointed out that the band gap decrease and the magnetic moments increase with the atomic fraction of Cobalt. The ZnxCo1-xO is found to be a semiconductor, where the filled-states are located in the valence bands and the empty ones above the conduction band edge. The filled and empty d-states are also shown to shift downwards and upwards in the valence and the conduction bands, respectively, with increase in the U potential. The analysis of the partial density of states reveals that the reduction of the ZnO band gap is due principally to the strong p-d interaction of O and Co. |
|---|
| C02 | 01 | 3 | | @0 001B70A20N |
|---|
| C03 | 01 | 3 | FRE | @0 Structure électronique @5 02 |
|---|
| C03 | 01 | 3 | ENG | @0 Electronic structure @5 02 |
|---|
| C03 | 02 | 3 | FRE | @0 Propriété magnétique @5 03 |
|---|
| C03 | 02 | 3 | ENG | @0 Magnetic properties @5 03 |
|---|
| C03 | 03 | 3 | FRE | @0 Addition cobalt @5 04 |
|---|
| C03 | 03 | 3 | ENG | @0 Cobalt additions @5 04 |
|---|
| C03 | 04 | 3 | FRE | @0 Méthode fonctionnelle densité @5 05 |
|---|
| C03 | 04 | 3 | ENG | @0 Density functional method @5 05 |
|---|
| C03 | 05 | 3 | FRE | @0 Calcul APW @5 06 |
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| C03 | 05 | 3 | ENG | @0 APW calculations @5 06 |
|---|
| C03 | 06 | X | FRE | @0 Approximation densité spin locale @5 07 |
|---|
| C03 | 06 | X | ENG | @0 Local spin density approximation @5 07 |
|---|
| C03 | 06 | X | SPA | @0 Aproximación densidad espin local @5 07 |
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| C03 | 07 | 3 | FRE | @0 Interaction échange @5 08 |
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| C03 | 07 | 3 | ENG | @0 Exchange interactions @5 08 |
|---|
| C03 | 08 | X | FRE | @0 Dopage @5 09 |
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| C03 | 08 | X | ENG | @0 Doping @5 09 |
|---|
| C03 | 08 | X | SPA | @0 Doping @5 09 |
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| C03 | 09 | 3 | FRE | @0 Bande interdite @5 10 |
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| C03 | 09 | 3 | ENG | @0 Energy gap @5 10 |
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| C03 | 10 | 3 | FRE | @0 Moment magnétique @5 11 |
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| C03 | 10 | 3 | ENG | @0 Magnetic moments @5 11 |
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| C03 | 11 | 3 | FRE | @0 Bande valence @5 12 |
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| C03 | 11 | 3 | ENG | @0 Valence bands @5 12 |
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| C03 | 12 | 3 | FRE | @0 Densité état électron @5 14 |
|---|
| C03 | 12 | 3 | ENG | @0 Electronic density of states @5 14 |
|---|
| C03 | 13 | X | FRE | @0 Oxyde de zinc @5 15 |
|---|
| C03 | 13 | X | ENG | @0 Zinc oxide @5 15 |
|---|
| C03 | 13 | X | SPA | @0 Zinc óxido @5 15 |
|---|
| C03 | 14 | 3 | FRE | @0 Semiconducteur @5 17 |
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| C03 | 14 | 3 | ENG | @0 Semiconductor materials @5 17 |
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| C03 | 15 | 3 | FRE | @0 ZnO @4 INC @5 52 |
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| N21 | | | | @1 235 |
|---|
|
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| pR |
| A30 | 01 | 1 | ENG | @1 Wide band gap II-VI and III-V semiconductors. 2009 E-MRS Fall Meeting @3 Warsaw POL @4 2009-09-14 |
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|
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Format Inist (serveur)
| NO : | PASCAL 10-0362570 INIST |
|---|
| ET : | Electronic and magnetic properties of Co-doped ZnO: First principles study |
|---|
| AU : | ROZALE (H.); LAKDJA (A.); LAZREG (A.); RUTERANA (P.) |
|---|
| AF : | Modelling and Simulation in Materials Science Laboratory (MSMSL), University of Sidi Bel-Abbes/Sidi Bel-Abbes 22000/Algérie (1 aut., 2 aut., 3 aut.); CIMAP, CNRS-ENSICAEN-CEA-UCBN, 6 Boulevard Maréchal Juin/Caen 14050/France (4 aut.) |
|---|
| DT : | Publication en série; Congrès; Niveau analytique |
|---|
| SO : | Physica status solidi. B. Basic research; ISSN 0370-1972; Coden PSSBBD; Allemagne; Da. 2010; Vol. 247; No. 7; Pp. 1641-1644; Bibl. 32 ref. |
|---|
| LA : | Anglais |
|---|
| EA : | In order to investigate the electronic and magnetic properties of Co-ZnO alloys, we used a full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT), as implement in the WIEN2K package. This work is carried out within the LSDA approximation as the exchange-correlation potential. We have modeled ZnO doped with 6.25, 12.5, and 18.75% of Co. It pointed out that the band gap decrease and the magnetic moments increase with the atomic fraction of Cobalt. The ZnxCo1-xO is found to be a semiconductor, where the filled-states are located in the valence bands and the empty ones above the conduction band edge. The filled and empty d-states are also shown to shift downwards and upwards in the valence and the conduction bands, respectively, with increase in the U potential. The analysis of the partial density of states reveals that the reduction of the ZnO band gap is due principally to the strong p-d interaction of O and Co. |
|---|
| CC : | 001B70A20N |
|---|
| FD : | Structure électronique; Propriété magnétique; Addition cobalt; Méthode fonctionnelle densité; Calcul APW; Approximation densité spin locale; Interaction échange; Dopage; Bande interdite; Moment magnétique; Bande valence; Densité état électron; Oxyde de zinc; Semiconducteur; ZnO |
|---|
| ED : | Electronic structure; Magnetic properties; Cobalt additions; Density functional method; APW calculations; Local spin density approximation; Exchange interactions; Doping; Energy gap; Magnetic moments; Valence bands; Electronic density of states; Zinc oxide; Semiconductor materials |
|---|
| SD : | Aproximación densidad espin local; Doping; Zinc óxido |
|---|
| LO : | INIST-10183B.354000191661650090 |
|---|
| ID : | 10-0362570 |
|---|
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Pascal:10-0362570
Le document en format XML
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<sZ>2 aut.</sZ>
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</inist:fA14><author><name sortKey="Ruterana, P" sort="Ruterana, P" uniqKey="Ruterana P" first="P." last="Ruterana">P. Ruterana</name>
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<s3>FRA</s3>
<sZ>4 aut.</sZ>
</inist:fA14><series><title level="j" type="main">Physica status solidi. B. Basic research</title>
<title level="j" type="abbreviated">Phys. status solidi, B, Basic res.</title>
<idno type="ISSN">0370-1972</idno>
<imprint><date when="2010">2010</date>
</imprint><seriesStmt><title level="j" type="main">Physica status solidi. B. Basic research</title>
<title level="j" type="abbreviated">Phys. status solidi, B, Basic res.</title>
<idno type="ISSN">0370-1972</idno>
</seriesStmt><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>APW calculations</term>
<term>Cobalt additions</term>
<term>Density functional method</term>
<term>Doping</term>
<term>Electronic density of states</term>
<term>Electronic structure</term>
<term>Energy gap</term>
<term>Exchange interactions</term>
<term>Local spin density approximation</term>
<term>Magnetic moments</term>
<term>Magnetic properties</term>
<term>Semiconductor materials</term>
<term>Valence bands</term>
<term>Zinc oxide</term>
</keywords><keywords scheme="Pascal" xml:lang="fr"><term>Structure électronique</term>
<term>Propriété magnétique</term>
<term>Addition cobalt</term>
<term>Méthode fonctionnelle densité</term>
<term>Calcul APW</term>
<term>Approximation densité spin locale</term>
<term>Interaction échange</term>
<term>Dopage</term>
<term>Bande interdite</term>
<term>Moment magnétique</term>
<term>Bande valence</term>
<term>Densité état électron</term>
<term>Oxyde de zinc</term>
<term>Semiconducteur</term>
<term>ZnO</term>
</keywords><front><div type="abstract" xml:lang="en">In order to investigate the electronic and magnetic properties of Co-ZnO alloys, we used a full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT), as implement in the WIEN2K package. This work is carried out within the LSDA approximation as the exchange-correlation potential. We have modeled ZnO doped with 6.25, 12.5, and 18.75% of Co. It pointed out that the band gap decrease and the magnetic moments increase with the atomic fraction of Cobalt. The Zn<sub>x</sub>
Co<sub>1-x</sub>
O is found to be a semiconductor, where the filled-states are located in the valence bands and the empty ones above the conduction band edge. The filled and empty d-states are also shown to shift downwards and upwards in the valence and the conduction bands, respectively, with increase in the U potential. The analysis of the partial density of states reveals that the reduction of the ZnO band gap is due principally to the strong p-d interaction of O and Co.</div><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0370-1972</s0>
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</fA02><fA03 i2="1"><s0>Phys. status solidi, B, Basic res.</s0>
</fA03><fA05><s2>247</s2>
</fA05><fA08 i1="01" i2="1" l="ENG"><s1>Electronic and magnetic properties of Co-doped ZnO: First principles study</s1>
</fA08><fA11 i1="01" i2="1"><s1>ROZALE (H.)</s1>
</fA11><fA11 i1="02" i2="1"><s1>LAKDJA (A.)</s1>
</fA11><fA11 i1="03" i2="1"><s1>LAZREG (A.)</s1>
</fA11><fA11 i1="04" i2="1"><s1>RUTERANA (P.)</s1>
</fA11><fA14 i1="01"><s1>Modelling and Simulation in Materials Science Laboratory (MSMSL), University of Sidi Bel-Abbes</s1>
<s2>Sidi Bel-Abbes 22000</s2>
<s3>DZA</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
<sZ>3 aut.</sZ>
</fA14><fA14 i1="02"><s1>CIMAP, CNRS-ENSICAEN-CEA-UCBN, 6 Boulevard Maréchal Juin</s1>
<s2>Caen 14050</s2>
<s3>FRA</s3>
<sZ>4 aut.</sZ>
</fA14><fA20><s1>1641-1644</s1>
</fA20><fA21><s1>2010</s1>
</fA21><fA23 i1="01"><s0>ENG</s0>
</fA23><fA43 i1="01"><s1>INIST</s1>
<s2>10183B</s2>
<s5>354000191661650090</s5>
</fA43><fA44><s0>0000</s0>
<s1>© 2010 INIST-CNRS. All rights reserved.</s1>
</fA44><fA45><s0>32 ref.</s0>
</fA45><fA47 i1="01" i2="1"><s0>10-0362570</s0>
</fA47><fA60><s1>P</s1>
<s2>C</s2>
</fA60><fA64 i1="01" i2="1"><s0>Physica status solidi. B. Basic research</s0>
</fA64><fA66 i1="01"><s0>DEU</s0>
</fA66><fC01 i1="01" l="ENG"><s0>In order to investigate the electronic and magnetic properties of Co-ZnO alloys, we used a full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT), as implement in the WIEN2K package. This work is carried out within the LSDA approximation as the exchange-correlation potential. We have modeled ZnO doped with 6.25, 12.5, and 18.75% of Co. It pointed out that the band gap decrease and the magnetic moments increase with the atomic fraction of Cobalt. The Zn<sub>x</sub>
Co<sub>1-x</sub>
O is found to be a semiconductor, where the filled-states are located in the valence bands and the empty ones above the conduction band edge. The filled and empty d-states are also shown to shift downwards and upwards in the valence and the conduction bands, respectively, with increase in the U potential. The analysis of the partial density of states reveals that the reduction of the ZnO band gap is due principally to the strong p-d interaction of O and Co.</s0><fC02 i1="01" i2="3"><s0>001B70A20N</s0>
</fC02><fC03 i1="01" i2="3" l="FRE"><s0>Structure électronique</s0>
<s5>02</s5>
</fC03><fC03 i1="01" i2="3" l="ENG"><s0>Electronic structure</s0>
<s5>02</s5>
</fC03><fC03 i1="02" i2="3" l="FRE"><s0>Propriété magnétique</s0>
<s5>03</s5>
</fC03><fC03 i1="02" i2="3" l="ENG"><s0>Magnetic properties</s0>
<s5>03</s5>
</fC03><fC03 i1="03" i2="3" l="FRE"><s0>Addition cobalt</s0>
<s5>04</s5>
</fC03><fC03 i1="03" i2="3" l="ENG"><s0>Cobalt additions</s0>
<s5>04</s5>
</fC03><fC03 i1="04" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0>
<s5>05</s5>
</fC03><fC03 i1="04" i2="3" l="ENG"><s0>Density functional method</s0>
<s5>05</s5>
</fC03><fC03 i1="05" i2="3" l="FRE"><s0>Calcul APW</s0>
<s5>06</s5>
</fC03><fC03 i1="05" i2="3" l="ENG"><s0>APW calculations</s0>
<s5>06</s5>
</fC03><fC03 i1="06" i2="X" l="FRE"><s0>Approximation densité spin locale</s0>
<s5>07</s5>
</fC03><fC03 i1="06" i2="X" l="ENG"><s0>Local spin density approximation</s0>
<s5>07</s5>
</fC03><fC03 i1="06" i2="X" l="SPA"><s0>Aproximación densidad espin local</s0>
<s5>07</s5>
</fC03><fC03 i1="07" i2="3" l="FRE"><s0>Interaction échange</s0>
<s5>08</s5>
</fC03><fC03 i1="07" i2="3" l="ENG"><s0>Exchange interactions</s0>
<s5>08</s5>
</fC03><fC03 i1="08" i2="X" l="FRE"><s0>Dopage</s0>
<s5>09</s5>
</fC03><fC03 i1="08" i2="X" l="ENG"><s0>Doping</s0>
<s5>09</s5>
</fC03><fC03 i1="08" i2="X" l="SPA"><s0>Doping</s0>
<s5>09</s5>
</fC03><fC03 i1="09" i2="3" l="FRE"><s0>Bande interdite</s0>
<s5>10</s5>
</fC03><fC03 i1="09" i2="3" l="ENG"><s0>Energy gap</s0>
<s5>10</s5>
</fC03><fC03 i1="10" i2="3" l="FRE"><s0>Moment magnétique</s0>
<s5>11</s5>
</fC03><fC03 i1="10" i2="3" l="ENG"><s0>Magnetic moments</s0>
<s5>11</s5>
</fC03><fC03 i1="11" i2="3" l="FRE"><s0>Bande valence</s0>
<s5>12</s5>
</fC03><fC03 i1="11" i2="3" l="ENG"><s0>Valence bands</s0>
<s5>12</s5>
</fC03><fC03 i1="12" i2="3" l="FRE"><s0>Densité état électron</s0>
<s5>14</s5>
</fC03><fC03 i1="12" i2="3" l="ENG"><s0>Electronic density of states</s0>
<s5>14</s5>
</fC03><fC03 i1="13" i2="X" l="FRE"><s0>Oxyde de zinc</s0>
<s5>15</s5>
</fC03><fC03 i1="13" i2="X" l="ENG"><s0>Zinc oxide</s0>
<s5>15</s5>
</fC03><fC03 i1="13" i2="X" l="SPA"><s0>Zinc óxido</s0>
<s5>15</s5>
</fC03><fC03 i1="14" i2="3" l="FRE"><s0>Semiconducteur</s0>
<s5>17</s5>
</fC03><fC03 i1="14" i2="3" l="ENG"><s0>Semiconductor materials</s0>
<s5>17</s5>
</fC03><fC03 i1="15" i2="3" l="FRE"><s0>ZnO</s0>
<s4>INC</s4>
<s5>52</s5>
</fC03><fN21><s1>235</s1>
</fN21><pR><fA30 i1="01" i2="1" l="ENG"><s1>Wide band gap II-VI and III-V semiconductors. 2009 E-MRS Fall Meeting</s1>
<s3>Warsaw POL</s3>
<s4>2009-09-14</s4>
</fA30><server><NO>PASCAL 10-0362570 INIST</NO>
<ET>Electronic and magnetic properties of Co-doped ZnO: First principles study</ET>
<AU>ROZALE (H.); LAKDJA (A.); LAZREG (A.); RUTERANA (P.)</AU>
<AF>Modelling and Simulation in Materials Science Laboratory (MSMSL), University of Sidi Bel-Abbes/Sidi Bel-Abbes 22000/Algérie (1 aut., 2 aut., 3 aut.); CIMAP, CNRS-ENSICAEN-CEA-UCBN, 6 Boulevard Maréchal Juin/Caen 14050/France (4 aut.)</AF>
<DT>Publication en série; Congrès; Niveau analytique</DT>
<SO>Physica status solidi. B. Basic research; ISSN 0370-1972; Coden PSSBBD; Allemagne; Da. 2010; Vol. 247; No. 7; Pp. 1641-1644; Bibl. 32 ref.</SO>
<LA>Anglais</LA>
<EA>In order to investigate the electronic and magnetic properties of Co-ZnO alloys, we used a full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT), as implement in the WIEN2K package. This work is carried out within the LSDA approximation as the exchange-correlation potential. We have modeled ZnO doped with 6.25, 12.5, and 18.75% of Co. It pointed out that the band gap decrease and the magnetic moments increase with the atomic fraction of Cobalt. The Zn<sub>x</sub>
Co<sub>1-x</sub>
O is found to be a semiconductor, where the filled-states are located in the valence bands and the empty ones above the conduction band edge. The filled and empty d-states are also shown to shift downwards and upwards in the valence and the conduction bands, respectively, with increase in the U potential. The analysis of the partial density of states reveals that the reduction of the ZnO band gap is due principally to the strong p-d interaction of O and Co.</EA><CC>001B70A20N</CC>
<FD>Structure électronique; Propriété magnétique; Addition cobalt; Méthode fonctionnelle densité; Calcul APW; Approximation densité spin locale; Interaction échange; Dopage; Bande interdite; Moment magnétique; Bande valence; Densité état électron; Oxyde de zinc; Semiconducteur; ZnO</FD>
<ED>Electronic structure; Magnetic properties; Cobalt additions; Density functional method; APW calculations; Local spin density approximation; Exchange interactions; Doping; Energy gap; Magnetic moments; Valence bands; Electronic density of states; Zinc oxide; Semiconductor materials</ED>
<SD>Aproximación densidad espin local; Doping; Zinc óxido</SD>
<LO>INIST-10183B.354000191661650090</LO>
<ID>10-0362570</ID>
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