Electronic structure and magnetism of IV–VI compound based magnetic semiconductors

Abstract The electronic structure and the magnetic properties of Mn-doped GeTe are calculated from first-principles. The calculations are based on the local density approximation, and we use the Korringa–Kohn–Rostoker Coherent Potential Approximation (KKR-CPA) method for simulating substitutional and magnetic disorder. It is shown that Mn- 3d states appear deep in the valence bands with d 5 electron configuration and the system is insulating. By introducing Ge vacancies to dope hole carriers, the ferromagnetism is induced via the p – d exchange mechanism. On the other hand, the electron doping is not efficient to stabilize the ferromagnetic state.