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 d5 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.
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