Electronic structure and magnetism of diluted magnetic semiconductors and derivatives

Abstract We present the electronic structure and magnetic properties of substitutional and interstitial Mn atoms in a GaAs host. Interstitial Mn atoms carry lower magnetic moments compared to the substitutional Mn atoms and couple antiferromagnetically with them. Also, we present calculations of Curie temperatures using both mean field approximation and Monte Carlo simulations. In another study, we present results of binary compounds consisting of 3d elements (Ti–Ni) and group V elements (P, As and Sb) in the zinc-blende structure. We demonstrate that compounds of V, Cr and Mn show half metallic behavior for appropriate lattice constants. Of the different compounds studied, the Cr based systems exhibit the strongest interatomic exchange interactions, and are hence predicted to have the highest critical temperatures.