Surface effects on the energetic and spintronic properties of InP nanowires diluted with Mn: First-principles calculations

摘要

First-principles calculations have been used to investigate the impurity stability and the magnetic properties of Mn doped InP nanowires. The results reveal that the surface of the nanocrystals play a fundamental role on the impurity stability and on the magnetic properties of InP nanowires diluted with Mn. The formation energy of pairs of Mn impurities in unpassivated nanowires are lower than that of the bulk InP. Most of the Mn pair configurations present FM coupling and they prefer to be inside the nanowire and not on the surface. The origin of the ferromagnetic interaction in the nanowire is different from that of the bulk, and the ferromagnetic coupling is energetically more stable than the ferromagnetism in Mn doped bulk InP, making this nanostructure promising for spintronic applications.