R M Ribeiro et al 2009 New J. Phys. 11 115002 doi:10.1088/1367-2630/11/11/115002
Strained graphene: tight-binding and density functional calculations
Focus on GrapheneR M Ribeiro1,4, Vitor M Pereira2, N M R Peres1, P R Briddon3 and A H Castro Neto2
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We determine the band structure of graphene under strain using density functional calculations. The ab initio band structure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of strained graphene. It is found that the hopping parameters may increase or decrease upon increasing strain, depending on the orientation of the applied stress. The fitted values are compared with an available parameterization for the dependence of the orbital overlap on the distance separating the two carbon atoms. It is also found that strain does not induce a gap in graphene, at least for deformations up to 10%.
- PACS
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71.20.Tx Fullerenes and related materials; intercalation compounds
81.40.Lm Deformation, plasticity, and creep
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 11 (November 2009)
Received 11 May 2009
Published 2 November 2009
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Strained graphene: tight-binding and density functional calculations
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