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

2008; American Physical Society; Volume: 78; Issue: 19 Linguagem: Inglês

10.1103/physrevb.78.195420

1550-235X

Elton J. G. Santos, A. Ayuela, Solange Binotto Fagan, J. Mendes Filho, David L. Azevedo, A. G. Souza Filho, Daniel Sánchez‐Portal,

Advancements in Battery Materials

Magnetic properties of graphenic carbon nanostructures, which are relevant for future spintronic applications, depend crucially on doping and on the presence of defects. In this paper we study the magnetism of the recently detected substitutional Ni $({\text{Ni}}_{\text{sub}})$ impurities. ${\text{Ni}}_{\text{sub}}$ defects are nonmagnetic in flat graphene and develop a nonzero-spin moment only in metallic nanotubes. This surprising behavior stems from the peculiar curvature dependence of the electronic structure of ${\text{Ni}}_{\text{sub}}$. A similar magnetic-nonmagnetic transition of ${\text{Ni}}_{\text{sub}}$ can be expected by applying anisotropic strain to a flat graphene layer.