CobaltMaghrebV1, Main, Merge, bibRecord, 000644

Electronic and magnetic properties of Co-doped ZnO: First principles study

Identifieur interne : 000644 ( Main/Merge ); précédent : 000643; suivant : 000645

Electronic and magnetic properties of Co-doped ZnO: First principles study

Auteurs : H. Rozale [Algérie] ; A. Lakdja [Algérie] ; A. Lazreg [Algérie] ; P. Ruterana [France]

Source :

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.
Wicri :
- topic : Dopage.

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 Zn_xCo_1-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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Pascal:10-0362570

Le document en format XML

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<term>Calcul APW</term>
<term>Approximation densité spin locale</term>
<term>Interaction échange</term>
<term>Dopage</term>
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<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>
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Electronic and magnetic properties of Co-doped ZnO: First principles study

Electronic and magnetic properties of Co-doped ZnO: First principles study

Source :

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Links to Exploration step

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri