Ferromagnetism in transition-metal-doped II–VI compounds

We report systematical density-functional calculations of ternary transition-metal compounds based on zincblende ZnTe and CdTe semiconductor. Some of them are half-metallic at their optimized cell volumes. The effect of atomic position optimization (and cell volume re-optimization) on the electronic structures is to widen the energy bands near the Fermi energy and to reduce the density of states there. As a result, the Fermi level moves upward and the energy gap of the minority-spin bands at the Fermi energy becomes narrower. Therefore, the half-metallic gaps are reduced, two of them even being closed. These compounds are compatible with the II–VI semiconductors, and could be useful in spin-based electronics.