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Role of defects on the magnetic interactions in Mn-doped ZnO

Diana M. Iusan 1Biplab Sanyal 1Olle Eriksson 

1. Uppsala University (UU), Regementsvägen 1, Uppsala SE-751 21, Sweden

Abstract

The magnetic properties of Mn-doped ZnO were studied by means of the Korringa-Kohn-Rostoker-Coherent-Potential-Approximation (KKR-CPA) method, in the framework of density functional theory. It is found that ZnO doped with 5% Mn has a very low Curie temperature (~2K). The role of defects, such as vacancies, interstitials, or N substitution, has been studied. Zn interstitials lead to a strong antiferromagnetic coupling between the magnetic cations, while Zn vacancies or oxygen substitution by nitrogen can stabilize the ferromagnetic state. This trend is explained by the increase in the number of holes mediating ferromagnetism. But, due to the short-ranged character of the exchange interactions, the calculated Curie temperatures by Monte Carlo simulations do not exceed 50K for any of the doping situations.

 

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Related papers

Presentation: Poster at E-MRS Fall Meeting 2006, Symposium E, by Diana M. Iusan
See On-line Journal of E-MRS Fall Meeting 2006

Submitted: 2006-05-15 07:37
Revised:   2009-06-07 00:44