Abstract
Oxide based diluted magnetic semiconductors are highly controversial from the point of view of intrinsic ferromagnetism brought in by doping with transition metal ions. By ab‐initio Korringa–Kohn–Rostoker‐Coherent‐Potential‐Approximation (KKR‐CPA) calculations in the framework of density functional theory, we have obtained the electronic structure and magnetic exchange interaction parameters of Mn‐doped ZnO in the presence and absence of several types of defects. A weak antiferromagnetic exchange interaction is observed in pure Mn‐doped ZnO in the dilute limit with an increase in the strength of interactions with increasing concentration of Mn. In the presence of donor defects, such as oxygen vacancies and interstitial Zn, the interactions remain antiferromagnetic whereas in case of acceptor defects like Zn vacancies and N substitution of O, ferromagnetic interactions are observed. We have used the ab‐initio exchange parameters in Monte‐Carlo simulations for calculating finite temperature properties. Due to the short ranged behavior of interactions and disorder effects, the Curie temperatures calculated from Monte Carlo simulations show moderate values, not exceeding 50 K when the Mn content is 5%. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)