Graphene monovacancies: Electronic and mechanical properties from large scale ab initio simulations

@inproceedings{Rodrigo2016GrapheneME,
  title={Graphene monovacancies: Electronic and mechanical properties from large scale ab initio simulations},
  author={Luc{\'i}a Rodrigo and Pablo Pou and Rub{\'e}n P{\'e}rez},
  year={2016}
}
Abstract In this work we have carried out a complete set of large scale density functional theory simulations to characterize the magnetic and mechanical properties of graphene as a function of the monovacancy concentration. Our simulations on systems with up to a G (30 × 30) cell size where we used several thousand k-point meshes –which make them a challenging computational problem– show a clear tendency to converge the local magnetic moment of monovacancies to 2 μ B in the diluted limit. Our… CONTINUE READING

References

Publications referenced by this paper.
SHOWING 1-10 OF 54 REFERENCES

omez-Herrero, Increasing the elastic modulus of graphene by controlled defect creation, Nat

G. L opez-Polín, C. G omez-Navarro, +4 authors G J.
  • 2015
VIEW 6 EXCERPTS
HIGHLY INFLUENTIAL

D

E.J.G. Santos, S. Riikonen
  • S anchez-Portal, A. Ayuela, Magnetism of single vacancies in rippled graphene, J. Phys. Chem. C 116
  • 2012
VIEW 6 EXCERPTS
HIGHLY INFLUENTIAL

F

M. M. Ugeda, I. Brihuega
  • Guinea, J.M. G omez-Rodríguez, Missing atom as a source of carbon magnetism, Phys. Rev. Lett. 104
  • 2010
VIEW 5 EXCERPTS
HIGHLY INFLUENTIAL

G  omezHerrero , Increasing the elastic modulus of graphene by controlled defect creation

M. I. Katsnelson F. Guinea, J. F. P erez-Murano
  • Nat . Phys .
  • 2015