Vacancy in graphene: insight on magnetic properties from theoretical modeling
| Autor: | Valencia, A. M., Caldas, M. J. |
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| Rok vydání: | 2017 |
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| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevB.96.125431 |
| Popis: | Magnetic properties of a single vacancy in graphene is a relevant and still unsolved problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while several calculations based on density functional theory (DFT) yield widely varying results for the magnetic moment, in the range of $\mu=1.04-2.0$ $\mu_{B}$. We present a multi-tool \textit{ab initio} theoretical study of the same defect, using two simulation protocols for a defect in a crystal (cluster and periodic boundary conditions) and different DFT functionals - bare and hybrid DFT, mixing a fraction of exact Hartree-Fock exchange (XC). Our main conclusions are two-fold: First, we find that due to the $\pi$-character of the Fermi-energy states of graphene, inclusion of XC is crucial and for a single isolated vacancy we can predict an integer magnetic moment $\mu=2\mu_{B}$. Second, we find that due to the specific symmetry of the graphene lattice, periodic arrays of single vacancies may provide interesting diffuse spin-spin interactions. Comment: arXiv admin note: substantial text overlap with arXiv:1611.08246 |
| Databáze: | arXiv |
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