Fe-doped Ga_(12)N_(12) clusters: And magnetic properties

摘要

In this paper, we have investigated the structural, electronic and magnetic properties of Ga_(12)N_(12) cluster doped with monodoped and bidoped Fe atoms within the density functional theory (DFT). Substitutional, exohedral and endohedral doping are considered. It is observed that both monodoped and bidoped clusters tend to be in exohedral doping. Mulliken population analysis is performed to obtain the charge transfer and magnetic moment. The magnetic moment is mainly derived from 3d orbitals of Fe atom for all isomers, while the magnetic properties would rely on the Fe-Fe distance.