Switching on magnetism in Ni-doped graphene: Density functional calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 19, 2008, Pages

  Santos, E J G ^a,b   Ayuela, A ^a,b   Fagan, S B ^c   Mendes Filho, J ^d   Azevedo, D L ^e   Souza Filho, A G ^d   Sanchez Portal D ^a,b  

^a CSIC   (Spain)

^b DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^c CENTRO UNIVERSITÁRIO FRANCISCANO   (Brazil)

^d FEDERAL UNIVERSITY OF CEARÁ   (Brazil)

^e FEDERAL UNIVERSITY OF MARANHÃO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 57149129871     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.195420     Document Type: Article

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36. Because of the quite symmetric position of the Ni atom over the C vacancy the 3 dxz and 3 dyz derived bands are almost degenerate at Γ. In spite of the relatively large distance between Ni atoms in the 4×4 graphene supercell (∼9.8), these bands show a considerable dispersion of ∼0.2 eV. The large range of the Nisub -Nisub interaction is a signature of the strong hybridization of the impurity levels with the states of the carbon layer. Another signature of this hybridization is the gap of ∼0.5 eV that opens in the graphene layer around K. Using a larger 8×8 supercell i.e., increasing the Nisub -Nisub distance to ∼19.7, the width of the impurity bands and the gap decrease, respectively, to ∼20 and ∼100 meV. The positions of the impurity bands are, however, very similar to the case of the smaller cell.
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