Ferromagnetism in transition-metal doped ZnS

Abdelaziz Lakdja 1Habib Rozale 1Abdelkader Lazreg 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

We report a first-principles investigation of the electronic properties of ZnXS in the hexagonal-wurtzite phase, where X = Cr, Mn, Fe and Co with 12.5% of concentration. The calculations are made by the full potential linearized augmented plane waves method (FP-LAPW) with the local spin density approximation (LSDA). we study the local density of states of the magnetic ions and the host semiconductor and the magnetic exchange interactions as a function of transition-metal ion. Our results show a half-metallic behavior for Cr, Fe and Co impurities while for Mn the material keeps its semiconducting behavior. The band structure calculations show d-dominated impurities bands in the gap, which hybridize strongly with the p-S states.

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Presentation: Poster at E-MRS Fall Meeting 2009, Symposium E, by Abdelaziz Lakdja
See On-line Journal of E-MRS Fall Meeting 2009

Submitted: 2009-05-09 17:39
Revised:   2009-06-07 00:48
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