Giant Magnetic Moments of Nitrogen Stabilized Mn Clusters and Their Relevance to Ferromagnetism in Mn Doped GaN

Abstract

Using first principles calculations based on density functional theory, we show that the stability and magnetic properties of small Mn clusters can be fundamentally altered by the presence of nitrogen. Not only are their binding energies substantially enhanced, but also the coupling between the magnetic moments at Mn sites remains ferromagnetic irrespective of their size or shape. In addition, these nitrogen stabilized Mn clusters carry giant magnetic moments ranging from 4 Bohr magnetons in MnN to 22 Bohr magnetons in Mn_5N. It is suggested that the giant magnetic moments of Mn_xN clusters may play a key role in the ferromagnetism of Mn doped GaN which exhibit a wide range (10K - 940K) of Curie temperatures.