Computational Studies of Defects in Nanoscale Carbon Materials
Defects in graphene and graphite: formation and magnetism
Magnetic materials and nanostructures based on carbon and other light elements provide a number of attractive opportunities for future information technologies such as spintronics and quantum information processing. In this talk, I review the first-principles studies of the magnetism induced by defects and edges in graphene and graphite. Particular attention is devoted to single-atom point defects (e.g. vacancies and hydrogen chemisorption) responsible for the high-temperature ferromagnetism in proton-irradiated graphite. Formation of irradiation-induced defects is further discussed in the light of first-principles molecular dynamics simulations.
 O. V. Yazyev and L. Helm, Phys. Rev. B 75, 125408 (2007).
 O. V. Yazyev, Phys. Rev. Lett. 101, 037203 (2008).
 O. V. Yazyev, I. Tavernelli, U. Rothlisberger, and L. Helm, Phys. Rev. B 75, 115418 (2007).
 O. V. Yazyev and M. I. Katsnelson, Phys. Rev. Lett. 100, 047209 (2008).
 W. L. Wang, O. V. Yazyev, S. Meng, and E. Kaxiras, Phys. Rev. Lett., in press (arXiv:0903.4402)