On the connection between structural distortion and magnetism in graphene with a single vacancy

Abstract

The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a local distortion is formed around the vacancy, with reconstruction of two atomic bonds and with a dangling bond remaining at the third atom adjacent to the vacancy. A systematic investigation of the possible out-of-plane displacement of this third atom was then carried out, in order to ascertain its effects on the magnetic features of the system. The ground state was definitely found to be magnetic and planar, with spin-resolved $\sigma$ and $\pi$ bands contributing to the total magnetic moment. However, we have also found that metastable solutions can be achieved if an initial shift of the third atom above a minimum threshold from the graphene plane is provided, which leads to a non-planar geometry and a non-magnetic state.

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Cited by in corpus (6)

• Intertwined Lattice Deformation and Magnetism in Monovacancy Graphene
• Coulomb charging energy of vacancy-induced states in graphene
• Hyperfine magnetic field in ferromagnetic graphite
• Competing magnetism in $\pi$ electrons in graphene with a single carbon vacancy
• Point defect formation energies in graphene from diffusion quantum Monte Carlo and density functional theory
• Local multiplet formation around a single vacancy in graphene: an effective Anderson model analysis based on the block-Lanczos DMRG method