Magnetic structure of hydrogen-induced defects on graphene

J. O. Sofo, Gonzalo Usaj, P. S. Cornaglia, A. M. Suarez, A. D. Hernández-Nieves, C. A. Balseiro

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Abstract

Using density-functional-theory (DFT), Hartree-Fock, exact-diagonalization, and numerical-renormalization-group methods, we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and Hartree-Fock calculations allows us to identify the main characteristics of the magnetic structure of the defect. We use this information to formulate an Anderson-Hubbard model that captures the main physical ingredients of the system while still allowing a rigorous treatment of the electronic correlations. We find that the large hydrogen-carbon hybridization puts the structure of the defect halfway between the one corresponding to an adatom weakly coupled to pristine graphene and that of a carbon vacancy. The impurity's magnetic moment leaks into the graphene layer where the electronic correlations on the C atoms play an important role in stabilizing the magnetic solution. Finally, we discuss the implications for the Kondo effect.

Original languageEnglish (US)
Article number115405
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number11
DOIs
StatePublished - Mar 6 2012

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Sofo, J. O., Usaj, G., Cornaglia, P. S., Suarez, A. M., Hernández-Nieves, A. D., & Balseiro, C. A. (2012). Magnetic structure of hydrogen-induced defects on graphene. Physical Review B - Condensed Matter and Materials Physics, 85(11), [115405]. https://doi.org/10.1103/PhysRevB.85.115405