Magnetism of substitutional Co impurities in graphene: Realization of single π vacancies

E. J. G. Santos, D. Sánchez-Portal, and A. Ayuela
Phys. Rev. B 81, 125433 – Published 26 March 2010

Abstract

We report ab initio calculations of the structural, electronic, and magnetic properties of a graphene monolayer substitutionally doped with Co(Cosub) atoms. These calculations are done within density-functional theory using the generalized gradient approximation. We focus in Co because among traditional ferromagnetic elements (Fe, Co, and Ni), only Cosub atoms induce spin polarization in graphene. Our results show the complex magnetism of Co substitutional impurities in graphene, which is mapped into simple models such as the π-vacancy and Heisenberg model. The links established in our work can be used to bring into contact the engineering of nanostructures with the results of π models in defective graphene. In principle, the structures considered here can be fabricated using electron irradiation to create defects and depositing Co at the same time.

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  • Received 11 December 2009

DOI:https://doi.org/10.1103/PhysRevB.81.125433

©2010 American Physical Society

Authors & Affiliations

E. J. G. Santos*, D. Sánchez-Portal, and A. Ayuela

  • Centro de Física de Materiales (CSIC-UPV/EHU)‒Materials Physics Center (MPC), Apartado 1072, 20080 San Sebastián, Spain and Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 San Sebastián, Spain

  • *eltonjose_gomes@ehu.es
  • sqbsapod@ehu.es
  • Corresponding author; swxayfea@sw.ehu.es

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Vol. 81, Iss. 12 — 15 March 2010

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