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Ab Initio Modeling of the Effect of the Position and Properties of Ordered Vacancies on the Magnetic State of a Graphene Monolayer

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Abstract

The properties of hexagonal graphene are modeled by the ab initio pseudopotential method within the density functional theory taking into account the effect of the vacancies associated with the short-range order structure. The magnetic properties of graphene supercells with 18, 54, and 96 carbon atoms with mono- and divacancies are calculated. The introduction of carbon vacancies onto the graphene monolayer induces the appearance of a local magnetic moment. The numerical estimates of the value of the magnetic moment are executed for graphene supercells with 18, 54, and 96 carbon atoms with vacancies. The values of the magnetic moments are obtained, and the region of localization of spin density in the supercell with 96 carbon atoms which includes both short-range and long-range vacancies is determined. The effect of the distance between the vacancies on the value of the magnetic moment in a graphene supercell is studied. The dependences of the magnetic moment and distance between the vacancies in a graphene supercell with 96 atoms on the concentration of the vacancies are investigated. Using the calculations of the energy of formation of carbon vacancies in a graphene supercell, its dependences on the deformation of the graphene cell are studied.

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Funding

This work was partially supported by the Science Development Foundation under the President of the Republic of Azerbaijan (grant no. E IF-BGM-3-BRFTF-2+/2017-15/05/1-M-13) and Russian Foundation for Basic Research (project no. Az_a2018).

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Authors and Affiliations

  1. Nagiev Institute of Catalysis and Inorganic Chemistry, Azerbaijan National Academy of Sciences, AZ1143, Baku, Azerbaijan

    M. M. Asadov & D. B. Tagiev

  2. Institute of Physics, Azerbaijan National Academy of Sciences, AZ1143, Baku, Azerbaijan

    S. N. Mustafaeva & S. S. Guseinova

  3. Valiev Institute of Physics and Technology, Russian Academy of Sciences, 117218, Moscow, Russia

    V. F. Lukichev

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  1. M. M. Asadov
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  2. S. N. Mustafaeva
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  5. D. B. Tagiev
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Correspondence to M. M. Asadov.

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Translated by E. Boltukhina

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Asadov, M.M., Mustafaeva, S.N., Guseinova, S.S. et al. Ab Initio Modeling of the Effect of the Position and Properties of Ordered Vacancies on the Magnetic State of a Graphene Monolayer. Phys. Solid State 63, 670–679 (2021). https://doi.org/10.1134/S1063783421050036

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