A First-Principles Investigation of the Carrier Doping Effect on the Magnetic Properties of Defective Graphene
LEI Shu-Lai1, LI Bin1**, HUANG Jing1,2, LI Qun-Xiang1**, YANG Jin-Long1
1Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026 2School of Materials and Chemical Engineering, Anhui University of Architecture, Hefei 230022
Abstract：The carrier doping effects on the magnetic properties of defective graphene with a hydrogen chemisorbed single-atom vacancy (H-GSV) are investigated by performing extensive spin-polarized first-principles calculations. Theoretical results show that the quasi-localized pz-derived states around the Fermi level are responsible for the weakened magnetic moment (MM) and magnetic stabilized energy (MSE) of the H-GSV under carrier doping. The mechanism of reduced MSE in the carrier doped H-GSV can be well understood by the Heisenberg magnetic coupling model due to the response of these pz-derived states to the carrier doping. Within the examined range of carrier doping concentration, the total MM of H-GSV is always larger than 1.0μB with μB representing the Bohr magneton, which is mainly contributed by the localized sp2 states of the unsaturated C atom around the vacancy. These findings of H-GSV provide fundamental insight into defective graphene and help to understand the related experimental observations.
. [J]. 中国物理快报, 2013, 30(7): 77502-077502.
LEI Shu-Lai, LI Bin, HUANG Jing, LI Qun-Xiang, YANG Jin-Long. A First-Principles Investigation of the Carrier Doping Effect on the Magnetic Properties of Defective Graphene. Chin. Phys. Lett., 2013, 30(7): 77502-077502.
2013, Vol. 30 
