Possible magnetism of Be-doped boron nitride nanotubes.
We studied the electronic and magnetic properties of pristine and Be-doped (5, 5) boron nitride (BN) nanotubes using density functional theory within a generalized gradient approximation. We found that the pristine (5, 5) BN nanotube is an indirect band gap material, which is in agreement with previous findings. Doping with Be induces spontaneous magnetization (approximately 1 microB/Be atom) in the (5, 5) BN nanotube. The defect states are not localized to the Be atoms themselves, but spread out over their neighboring B and N atoms. In particular, the system becomes a half metal when Be is substituted for B.
Rahman
Gul
G
Department of Physics, University of Ulsan, Ulsan 680-749, South Korea.
Hong
Soon Cheol
SC