Ab initio Study on the Magnetism in ZnO-, ZnS-, ZnSe- and ZnTe-Based Diluted Magnetic Semiconductors

The magnetism and the electronic structure of II–VI compound-based diluted magnetic semiconductors (DMSs) are investigated based on ab initio calculations. The stability of the ferromagnetic state in ZnO-, ZnS-, ZnSe- and ZnTe-based DMSs is investigated systematically and materials design for ferromagnetic DMSs is given. In all host materials, it is found that V- and Cr-doped systems are ferromagnetic and Mn-doped systems are spin-glass state. On the other hand, for Fe-, Co- and Ni-doped systems, the ferromagnetic state is stable in ZnO-based DMS, however, the spin-glasss state is stable in ZnS-, ZnSe- and ZnTe-based DMSs. The carrier-induced ferromagnetism in ZnO-based DMSs is also investigated and it is found that their magnetic states are controllable by changing the carrier density. Analysing the calculated density of states, the mechanism to stabilize the ferromagnetic state in the DMSs is discussed.