Magnetism in Mn doped yttrium nitride: First-principles calculations

The magnetism and aggregation trends in 25% and 12.5% Mn doped yttrium nitride (YN) have been investigated using the first-principles calculations. We demonstrate that the ferromagnetic delta doping is the ground state in higher concentration Mn doped YN, and the ferromagnetic homogeneous half-delta doping is the ground state in lower concentration Mn half-delta-doped YN. The latter shows ferromagnetic stabilization energy of 424.8 meV/Mn-Mn pair, which is substantially higher than many other compound semiconductor based magnetic semiconductors. Finally, we anticipate the potential spintronics application of Mn doped YN.