Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms

[Display omitted] •V/Nb embedding in graphene containing monovacancies/divacancies is presented.•Spin polarization near/equal to 100% ensures use of studied nanosystems in spin filter devices.•Bandstructures are analyzed to identify shifting of Dirac cone of graphene. The appearance of vacancy defec...

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Bibliographic Details
Published in:Journal of magnetism and magnetic materials 2017-07, Vol.433, p.109-115
Main Authors: Thakur, Jyoti, Kashyap, Manish K., Taya, Ankur, Rani, Priti, Saini, Hardev S., Reshak, A.H.
Format: Article
Language:English
Subjects:
Band gap
Band structure
Carbon
DFT
Divacancies
Energy sources
FPLAPW
Graphene
Magnetic moments
Magnetism
Spintronics
Structural stability
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Summary:[Display omitted] •V/Nb embedding in graphene containing monovacancies/divacancies is presented.•Spin polarization near/equal to 100% ensures use of studied nanosystems in spin filter devices.•Bandstructures are analyzed to identify shifting of Dirac cone of graphene. The appearance of vacancy defects could produce appropriate magnetic moment in graphene and the sensitivity to absorb atoms/molecules also increases with this. In this direction, a DFT study of embedding V and Nb atom in graphene containing monovacancies (MV) and divacancies (DV) is reported. Complete/almost complete spin polarization is detected for V/Nb embedding. The origin of magnetism has been identified via interaction of 3d-states of embedded atom with C-p states present in the vicinity of embedded site. The band structures have been analyzed to counter the observed semiconducting nature of graphene in minority spin on embedding V/Nb atom. The isosurface analysis also confirms the induced magnetism of present nanosystems. The present results reveal that these nanosystems have the potential for futuristic applications like spintronics and energy resources.
ISSN:0304-8853
1873-4766
DOI:10.1016/j.jmmm.2017.03.005