Accepted Wednesday Sep 16, 2009
This review summarizes recent first-principles investigations of the electronic structure and magnetism of dilute magnetic semiconductors (DMS), which attract much attention for applications in spintronics. Details of the electronic structure of transition metals doped III-V and II-VI semiconductors are described, especially how the electronic structure couples to the magnetic properties of an impurity. In addition, the underlying mechanism of the ferromagnetism in DMS is investigated from the electronic structure point of view, in order to establish a unified picture which explains the chemical trend of the magnetism in DMS. Recent efforts to fabricate high-TC DMS requires accurate materials design and reliable TC predictions for DMS. In this connection, we discuss a hybrid method (ab initio calculations of effective exchange interactions coupled to Monte Carlo simulations for the thermal properties) as a practical method for calculating the Curie temperature of DMS. We discuss calculated ordering temperatures for various DMS systems and its usefulness is demonstrated. Moreover, in order to include all the complexity in the fabrication process of DMS into advanced materials design, we simulate spinodal decomposition in DMS and try to assess the effect of the inhomogeneity in DMS. Finally, we review recent work on first principles theory of transport properties of DMS. Our discussion is mainly based on electronic structure calculations within the local density approximation (LDA) to density functional theory.