Itinerant Flat-Band Magnetism in Hydrogenated Carbon Nanotubes

作者：Yang Xiaoping^*; Wu Gang

来源：ACS Nano, 2009, 3(7): 1646-1650.

DOI：10.1021/nn900379y

• hydrogenated carbon nanotube
• density functional calculation
• spin-polarized electronic structure
• strain effect
• electric field effect

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. It is found that strain or external electric field can effectively modulate the flat-band spin-splitting and even induce an insulator-metal transition.

• 出版日期2009-7