Ab Initio Calculations of Magnetic Properties of Wurtzite

In the semiconductors doped by the transition metals (TM) the half-metallic state can be observed. Such behavior leads to the interesting transport properties with carriers of the one type of spin. These materials are called diluted magnetic semiconductors (DMS) [1, 2] and are the new class of materials whose properties are important for applications in the new branch of technology called spintronics. However at this moment main barrier to commercial application of these materials is the low Curie temperature (the highest TC = 170 K was observed in Ga1−xMnxAs [1]). The other problem is that doping with the TM elements not always leads to half-metallic state. From this reasons the ab initio calculations based on the density functional theory (DFT) give interesting information about the electronic structure of such systems. In this paper we report the results of calculations of influence of the 3d metals on the magnetic properties of aluminium nitride. Some theoretical [3–5] and experimental [5, 6] results published before have showed that these materials could have a high Curie temperature. In the literature we found the electronic structure calculations only for V [4], Cr [5], Mn [3].This paper is organized as follows: the short description of method of calculations we present in Sect. 2 and the results and the discussion are given in the Sect. 3.