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.

• Legal notice:
  

  Copyright (c) Pielaszek Research, all rights reserved.
  The above materials, including auxiliary resources, are subject to Publisher's copyright and the Author(s) intellectual rights. Without limiting Author(s) rights under respective Copyright Transfer Agreement, no part of the above documents may be reproduced without the express written permission of Pielaszek Research, the Publisher. Express permission from the Author(s) is required to use the above materials for academic purposes, such as lectures or scientific presentations.
  In every case, proper references including Author(s) name(s) and URL of this webpage: https://science24.com/paper/7789 must be provided.

1. Ab-initio modeling of spintronic materials