| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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
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| Cite this article: |
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LEI Shu-Lai, LI Bin, HUANG Jing et al 2013 Chin. Phys. Lett. 30 077502 |
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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.
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Received: 20 April 2013
Published: 21 November 2013
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| PACS: |
75.75.-c
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(Magnetic properties of nanostructures)
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61.72.jd
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(Vacancies)
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73.22.Pr
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(Electronic structure of graphene)
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71.15.-m
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(Methods of electronic structure calculations)
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