Magnetic structure of hydrogen-induced defects on graphene

J. O. Sofo, Gonzalo Usaj, P. S. Cornaglia, A. M. Suarez, A. D. Hernández-Nieves, and C. A. Balseiro
Phys. Rev. B 85, 115405 – Published 6 March 2012

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.

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  • Received 7 December 2011

DOI:https://doi.org/10.1103/PhysRevB.85.115405

©2012 American Physical Society

Authors & Affiliations

J. O. Sofo1, Gonzalo Usaj2, P. S. Cornaglia2, A. M. Suarez1, A. D. Hernández-Nieves2, and C. A. Balseiro2

  • 1Physics Department, Pennsylvania State University, University Park, Pennsylvania 16802, USA
  • 2Centro Atómico Bariloche and Instituto Balseiro, CNEA, AR-8400 Bariloche, and CONICET, Argentina

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Issue

Vol. 85, Iss. 11 — 15 March 2012

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