Computational Studies of Defects in Nanoscale Carbon Materials

May 11, 2009 to May 13, 2009
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
   EPFL on iPhone
   Visa requirements

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.


[1] O. V. Yazyev and L. Helm, Phys. Rev. B 75, 125408 (2007).
[2] O. V. Yazyev, Phys. Rev. Lett. 101, 037203 (2008).
[3] O. V. Yazyev, I. Tavernelli, U. Rothlisberger, and L. Helm, Phys. Rev. B 75, 115418 (2007).
[4] O. V. Yazyev and M. I. Katsnelson, Phys. Rev. Lett. 100, 047209 (2008).
[5] W. L. Wang, O. V. Yazyev, S. Meng, and E. Kaxiras, Phys. Rev. Lett., in press (arXiv:0903.4402)