Ab-initio study of planar strain on electronic structure properties of graphene sheets with nanoholes

We use an ab-initio method to calculate the electronic structure properties of graphene with several kinds of nanoholes features (topological defects) in presence of planar strain distributions. Calculations are performed by using first-principles method in framework of the density functional theory...

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Bibliographic Details
Published in:Indian journal of physics 2015, Vol.89 (1), p.23-29
Main Authors: Shokri, A. A., Safari, E. Keshavarz
Format: Article
Language:English
Subjects:
Astrophysics and Astroparticles
Original Paper
Physics
Physics and Astronomy
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Summary:We use an ab-initio method to calculate the electronic structure properties of graphene with several kinds of nanoholes features (topological defects) in presence of planar strain distributions. Calculations are performed by using first-principles method in framework of the density functional theory as implemented in VASP software. Generalized gradient approximation is considered for the exchange-correlation functional. By applying a full spin polarized description to the system, we demonstrate that the nanoholes (antidot lattice) create the magnetic moment, which change with different intensity of the planar strain on the sheet. Magnetic nature of these intrinsic carbon defects suggests that it is important to understand their role in recently observed magnetism in graphene systems with periodic nanoholes.
ISSN:0973-1458
0974-9845
DOI:10.1007/s12648-014-0534-2