Itinerant Flat-Band Magnetism in Hydrogenated Carbon Nanotubes

Details Itinerant Flat-Band Magnetism in Hydrogenated Carbon Nanotubes Itinerant Flat-Band Magnetism in Hydrogenated Carbon Nanotubes

2010-02-04

arxiv.org/abs/1002.1030v2

ACS Nano 3, 1646 (2009)

Physics

Condensed Matter

Materials Science

13 pages, 5 figures

Scientific paper

We investigate the electronic and magnetic properties of hydrogenated carbon nanotubes using ab initio spin-polarized calculations within both the local density approximation (LDA) and the generalized gradient approximation (GGA). We find that the combination of charge transfer and carbon network distortion makes the spin-polarized flat-band appear in the tube's energy gap. Various spin-dependent ground state properties are predicted with the changes of the radii, the chiralities of the tubes and the concentration of hydrogen (H). It is found that strain or external electric field can effectively modulate the flat-band spin-splitting, and even induce an insulator-metal transition.

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