Magnetic coupling properties of Mn-doped AlN nanowires: First-principles calculations

Based on first-principles within the framework of the density functional theory, we have studied the magnetic coupling properties of Mn-doped AlN nanowires. By analyzing the results of different Mn-doped AlN nanowires, we found that for the passivated nanowire, ferromagnetic state is more stable, while for the unpassivated nanowire, the favorable state transits into anti-ferromagnetic state, which can be well explained by the band coupling model. The results indicate that the degree of surface passivation of dangling bonds is an important factor in the magnetic properties of doped nanowires.