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

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【Author】 LEI Shu-Lai;LI Bin;HUANG Jing;LI Qun-Xiang;YANG Jin-Long;Hefei National Laboratory for Physical Sciences at Microscale,University of Science and Technology of China;School of Materials and Chemical Engineering,Anhui University of Architecture;

【机构】 Hefei National Laboratory for Physical Sciences at Microscale,University of Science and Technology of China； School of Materials and Chemical Engineering,Anhui University of Architecture；

【摘要】 The carrier doping effects on the magnetic properties of defective graphene with a hydrogen chemisorbed singleatom 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 1.0μ_B withμ_B 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.更多还原

【Abstract】 The carrier doping effects on the magnetic properties of defective graphene with a hydrogen chemisorbed singleatom 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 1.0μ_B with μ_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.更多还原

【基金】 Supported by the National Key Basic Research Program(No 2011CB921400);the Strategic Priority Research Program(B)of the CAS(No XDB01020000);the National Natural Science Foundation of China(Nos 11074235,21273208,21273210,90921013,11034006);the Fundamental Research Funds for the Central Universities,the USTC-HP HPC Project,and the SCCAS and ShanghaiSupercomputer Center

【文献出处】 Chinese Physics Letters ,中国物理快报(英文版) , 编辑部邮箱 ,2013年07期

【分类号】O482.5

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