Electronic and magnetic properties of Co‐doped ZnO: First principles study
Identifieur interne : 000805 ( Istex/Corpus ); précédent : 000804; suivant : 000806Electronic and magnetic properties of Co‐doped ZnO: First principles study
Auteurs : H. Rozale ; A. Lakdja ; A. Lazreg ; P. RuteranaSource :
- physica status solidi (b) [ 0370-1972 ] ; 2010-07.
English descriptors
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.
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DOI: 10.1002/pssb.200983682
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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.</div></front></TEI><istex><corpusName>wiley</corpusName><author><json:item><name>H. 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KGaA, Weinheim</p></availability><date>2010</date></publicationStmt><sourceDesc><biblStruct type="inbook"><analytic><title level="a" type="main" xml:lang="en">Electronic and magnetic properties of Co‐doped ZnO: First principles study</title><author xml:id="author-1"><persName><forename type="first">H.</forename><surname>Rozale</surname></persName><note type="correspondence"><p>Correspondence: Phone: +213 48 55 70 22, Fax: +213 48 54 43 44</p></note><affiliation>Modelling and Simulation in Materials Science Laboratory (MSMSL), University of Sidi Bel‐Abbes, Sidi Bel‐Abbes 22000, Algeria</affiliation></author><author xml:id="author-2"><persName><forename type="first">A.</forename><surname>Lakdja</surname></persName><affiliation>Modelling and Simulation in Materials Science Laboratory (MSMSL), University of Sidi Bel‐Abbes, Sidi Bel‐Abbes 22000, Algeria</affiliation></author><author xml:id="author-3"><persName><forename type="first">A.</forename><surname>Lazreg</surname></persName><affiliation>Modelling and Simulation in Materials Science Laboratory (MSMSL), University of Sidi Bel‐Abbes, Sidi Bel‐Abbes 22000, Algeria</affiliation></author><author xml:id="author-4"><persName><forename type="first">P.</forename><surname>Ruterana</surname></persName><affiliation>CIMAP, CNRS‐ENSICAEN‐CEA‐UCBN, 6 Boulevard Maréchal Juin, Caen 14050, France</affiliation></author></analytic><monogr><title level="j">physica status solidi (b)</title><title level="j" type="abbrev">phys. stat. sol. 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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><i>x</i></sub>Co<sub>1–<i>x</i></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 <i>U</i> potential. 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|texte= Electronic and magnetic properties of Co‐doped ZnO: First principles study
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