Direct d–d interactions among transition metal impurities in III–V semiconductors

Abstract

We investigate the direct d–d interactions among substitutional 3d transition metal impurities in various III–V semiconductor hosts by first-principles calculations. We find that for nearest neighbor impurity pairs, such d–d interactions, to some extent, always appear. These d–d interactions become particularly important for light 3d transition metal impurities in nitride semiconductors, which may lead to dramatic effects in the magnetic and chemical interactions.