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

Shi, Hongliang and Duan, Yifeng (2009) First-Principles Study of Magnetic Properties of 3d Transition Metals Doped in ZnO Nanowires. Nanoscale Research Letters, 4 (5). pp. 480-484.

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Official URL: http://www.springerlink.com/content/g6p5566k470t78...

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 higher Tc useful for the nano-materials design of spintronics.

Item Type:Article
Uncontrolled Keywords:First-principles Transition-metals Formation energies Nanowires Magnetism
Subjects:Physical Science > Nanomagnetics
Material Science > Nanostructured materials
ID Code:4332
Deposited By:Lesley Tobin
Deposited On:24 Mar 2009 11:18
Last Modified:24 Mar 2009 11:18

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