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Fizika Tverdogo Tela, 2021, Volume 63, Issue 5, Pages 680–689
DOI: https://doi.org/10.21883/FTT.2021.05.50822.268 (Mi ftt8139) 		 
This article is cited in 8 scientific papers (total in 8 papers)

Graphenes

Ab initio modeling of the effect of the position and properties of ordered vacancies on the magnetic state of a graphene monolayer

M. M. Asadova, S. N. Mustafaevab, S. S. Guseinovab, V. F. Lukichevc, D. B. Tagieva

a Institute of Catalysis and Inorganic Chemistry, Azerbaijan National Academy of Sciences, Baku, Azerbaijan
b Institute of Physics Azerbaijan Academy of Sciences, Baku, Azerbaijan
c Insitute of Physics and Technology, Institution of Russian Academy of Sciences, Moscow, Russia
Full-text PDF (245 kB) Citations (8)
DOI: https://doi.org/10.21883/FTT.2021.05.50822.268
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
Keywords: ab initio calculation, density functional theory, graphene supercells, vacancies, magnetic moment, spin density, position of vacancies, energy of formation and concentration of vacancies, deformation of a graphene cell.
Funding agency Grant number
Science Development Foundation under the President of the Republic of Azerbaijan E IF-BGM-3-BRFTF-2+/2017-15/05/1-M-13
Russian Foundation for Basic Research Az_a2018
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).
Received: 23.12.2020
Revised: 03.01.2021
Accepted: 15.01.2021
English version:
Physics of the Solid State, 2021, Volume 63, Issue 5, Pages 670–679
DOI: https://doi.org/10.1134/S1063783421050036
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: M. M. Asadov, S. N. Mustafaeva, S. S. Guseinova, V. F. Lukichev, D. B. Tagiev, “Ab initio modeling of the effect of the position and properties of ordered vacancies on the magnetic state of a graphene monolayer”, Fizika Tverdogo Tela, 63:5 (2021), 680–689; Phys. Solid State, 63:5 (2021), 670–679
Citation in format AMSBIB
\Bibitem{AsaMusGus21}
\by M.~M.~Asadov, S.~N.~Mustafaeva, S.~S.~Guseinova, V.~F.~Lukichev, D.~B.~Tagiev
\paper Ab initio modeling of the effect of the position and properties of ordered vacancies on the magnetic state of a graphene monolayer
\jour Fizika Tverdogo Tela
\yr 2021
\vol 63
\issue 5
\pages 680--689
\mathnet{http://mi.mathnet.ru/ftt8139}
\crossref{https://doi.org/10.21883/FTT.2021.05.50822.268}
\elib{https://elibrary.ru/item.asp?id=46348333}
\transl
\jour Phys. Solid State
\yr 2021
\vol 63
\issue 5
\pages 670--679
\crossref{https://doi.org/10.1134/S1063783421050036}
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    • This publication is cited in the following 8 articles:
    Citing articles in Google Scholar: Russian citations, English citations
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