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

Habib Rozale 1Abdelkader Lazreg 1Abdelaziz Lakdja 1Pierre Ruterana 2

1. Modelling and Simulation in Materials Science Laboratory (MSMSL), University of Sidi Bel-Abbes, Sidi Bel-Abbes 22000, Algeria
2. CIMAP, CNRS-ENSICAEN-CEA-UCBN, 6 Boulevard Maréchal Juin, Caen 14050, France

Abstract

In order to investigate the electronic and magnetic properties of Co-ZnO alloys, we used a full-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 modelled ZnO doped with 6.25%, 12.5%, and 18.75% of Co. It pointed out that the band gap and the magnstic 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 dand edge. The filled and empty d-states are also shown to shoft downwards and upwards in the valence and the conduction bands, respectevly, with increase in the U potential. The total density of states (TDOS) and local density of states (LDOS) of the d electrons shed light on the evolution of the elctronic properties.

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Presentation: Poster at E-MRS Fall Meeting 2009, Symposium C, by Habib Rozale
See On-line Journal of E-MRS Fall Meeting 2009

Submitted: 2009-05-08 19:23
Revised:   2009-06-07 00:48
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