Investigation on structural, electronic and magnetic propeties of Mn doped Ga12N12 clusters

Artikel i vetenskaplig tidskrift, 2013

The structural, electronic, and magnetic properties of Ga12N12 cluster doped with monodoped and bidoped Mn atoms have been investigated based on the density functional theory. Substitutional, exohedral, and endohedral configurations are considered. The substitutional doping is found to be most favorable for monodoped clusters, while the bidoped clusters prefer the exohedral isomers. For all the isomer, the magnetic moment is mainly derived from 3d orbitals of Mn atom. The exohedral and endohedral bidoped Ga12N12 clusters all favor antiferromagnetic state.