Huawei Cao

Vanadium doping on magnetic properties of H-passivated ZnO nanowires

A comprehensive theoretical investigation on the electronic and magnetic properties of V-doped and H-passivated ZnO nanowires (NWs) was performed using spin-polarized density functional theory. The magnetic couplings of six configurations of V-doped ZnO NWs are studied in detail and stable ferromagnetism (FM) ordering is found in certain configurations. The FM mechanism originated from the strong hybridization of V 3d and O 2p around the Fermi level. Our results show that the uniaxial strain is an effective method to tune the magnetic properties of this material system. Room temperature ferromagnetism in these V-doped ZnO NWs indicates that these materials have a promising application in nanoscale spintronics.

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

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.

Fe-DOPED Ga12N12 CLUSTERS: ELECTRONIC AND MAGNETIC PROPERTIES

In this paper, we have investigated the structural, electronic and magnetic properties of Ga12N12 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.