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First-Principles Study of Magnetic Properties of 3dTransition Metals Doped in ZnO Nanowires

Author(s): Shi Hongliang | Duan Yifeng

Journal: Nanoscale Research Letters
ISSN 1931-7573

Volume: 4;
Issue: 5;
Start page: 480;
Date: 2009;
Original page

Keywords: First-principles | Transition-metals | Formation energies | Nanowires | Magnetism

Abstract The defect formation energies of transition metals (Cr, Fe, and Ni) doped in the pseudo-H passivated ZnO nanowires and bulk are systematically investigated using first-principles methods. The general chemical trends of the nanowires are similar to those of the bulk. We also show that the formation energy increases as the diameter of the nanowire decreases, indicating that the doping of magnetic ions in the ZnO nanowire becomes more difficult with decreasing diameter. We also systematically calculate the ferromagnetic properties of transition metals doped in the ZnO nanowire and bulk, and find that Cr ions of the nanowire favor ferromagnetic state, which is consistent with the experimental results. We also find that the ferromagnetic coupling state of Cr is more stable in the nanowire than in the bulk, which may lead to a higherT cuseful for the nano-materials design of spintronics.

Tango Jona
Tangokurs Rapperswil-Jona

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