Abstract
Calculations have been performed for the relaxed structures and electronic properties of Ni nanobelts with the cross-section 3×3, 3×5, 3×7 and 3×9 atomic layers, using the first-principles projector-augmented wave (PAW) potential within density functional theory (DFT) framework. For all of the four size Ni nanobelts, the most atoms relax inward and the magnetic moment decrease as the belt width increase. Compared with bulk Ni, the freestanding Ni nanobelt offer strong spin polarization at the Fermi level as well as considerable magnetic moment. Thus such structures can be potentially utilized to design magnetic nano-devices.
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