Behavior of a magnetic impurity in graphene in the presence of a vacancy

F. M. Hu, J. E. Gubernatis, Hai-Qing Lin, Yan-Chao Li, and R. M. Nieminen
Phys. Rev. B 85, 115442 – Published 28 March 2012

Abstract

With quantum Monte Carlo methods, we investigate the consequences of placing a magnetic adatom adjacent to a vacancy in a graphene sheet. We find that instead of the adatom properties depending on the energy of the adatom orbital, as in a single-impurity problem, they develop a dependence on the energy of the split localized state associated with the single-vacancy problem. Shifting the chemical potential through this experimentally more accessible energy scale reveals unique behavior in the spectral density, magnetic susceptibility, and the correlations of the adatom spin and charge with those of the conduction electrons. In general, the behavior of the adatom in the presence of a vacancy differs significantly from its behavior in the absence of a vacancy.

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  • Received 5 December 2011

DOI:https://doi.org/10.1103/PhysRevB.85.115442

©2012 American Physical Society

Authors & Affiliations

F. M. Hu1, J. E. Gubernatis2, Hai-Qing Lin3, Yan-Chao Li3, and R. M. Nieminen1

  • 1COMP/Department of Applied Physics, Aalto University School of Science, P.O. Box 11000, FI-00076 Aalto, Espoo, Finland
  • 2Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
  • 3Beijing Computational Science Research Center, Beijing 100084, China

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Issue

Vol. 85, Iss. 11 — 15 March 2012

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