First-principle study of magnetism induced by vacancies in graphene

. Spin-polarized density functional theory has been used to study the effects of vacancy defects on the magnetic properties of graphene. Structural optimization shows that introducing a carbon vacancy cluster into a graphene sheet changes the spatial distribution of the neighbor atoms, particularly...

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Bibliographic Details
Published in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2011-04, Vol.80 (3), p.343-349
Main Authors: Dai, X. Q., Zhao, J. H., Xie, M. H., Tang, Y. N., Li, Y. H., Zhao, B.
Format: Article
Language:English
Subjects:
Complex Systems
Condensed Matter Physics
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals
Exact sciences and technology
Fluid- and Aerodynamics
Graphene
Graphite
Magnetic properties
Magnetism
Physics
Physics and Astronomy
Solid State Physics
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Summary:. Spin-polarized density functional theory has been used to study the effects of vacancy defects on the magnetic properties of graphene. Structural optimization shows that introducing a carbon vacancy cluster into a graphene sheet changes the spatial distribution of the neighbor atoms, particularly those located around the vacancy. From spin-polarized DOS and LPDOS calculations, we find that only vacancies containing unpaired electrons show magnetism. These results lead us to formulate a relation between the vacancy-induced magnetic moment and the size and shape of the vacancy clusters in graphene sheet.
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/e2011-10955-x