A First-Principles Investigation of the Carrier Doping Effect on the Magnetic Properties of Defective Graphene

作者：Lei Shu-Lai; Li Bin^*; Huang Jing; Li Qun-Xiang; Yang Jin-Long

来源：Chinese Physics Letters, 2013, 30(7): 077502.

DOI：10.1088/0256-307X/30/7/077502

• TOTAL-ENERGY CALCULATIONS
• ALGORITHM

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 p(z)-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 p(z)-derived states to the carrier doping. Within the examined range of carrier doping concentration, the total MM of H-GSV is always larger than 1.0 mu(B) with mu(B) representing the Bohr magneton, which is mainly contributed by the localized sp(2) 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.

• 出版日期2013-7
• 单位安徽建筑大学; 中国科学技术大学