Curie Temperatures of III–V Diluted Magnetic Semiconductors Calculated from First-Principles in Mean Field Approximation

Electronic structure and ferromagnetism in III–V compound-based diluted magnetic semiconductors (DMS) are investigated based on first-principles calculations by using the Korringa-Kohn-Rostoker method combined with the coherent-potential-approximation. The stability of the ferromagnetic phase in GaN-, GaAs-, GaP-, GaSb-based DMS is investigated systematically. The calculations show that 3d-impurities from the first-half of the transition metal series favor the ferromagnetic state, while impurities from the latter-half of the series exhibit spin-glass behavior. This chemical trend in the magnetism is explained by the double exchange mechanism taking the local symmetry at the impurity gap states into account. Curie temperatures of GaAs- and GaN-based DMS are estimated by using the Heisenberg model in a mean field approximation with the parameters calculated from first-principles. It is suggested that room-temperature ferromagnetism can be realized in these systems.