With quantum Monte Carlo methods, we investigate the consequences of placing a magnetic adatom adjacent to a vacancy in a graphene sheet. We find that instead of the adatom properties depending on the energy of the adatom orbital, as in a single-impurity problem, they develop a dependence on the energy of the split localized state associated with the single-vacancy problem. Shifting the chemical potential through this experimentally more accessible energy scale reveals unique behavior in the spectral density, magnetic susceptibility, and the correlations of the adatom spin and charge with those of the conduction electrons. In general, the behavior of the adatom in the presence of a vacancy differs significantly from its behavior in the absence of a vacancy.
- magnetic impurity
Hu, F. M., Gubernatis, J. E., Lin, H-Q., Li, Y-C., & Nieminen, R. M. (2012). Behavior of a Magnetic Impurity in Graphene in the Presence of a Vacancy. Physical Review B, 85(11), 1-5. . https://doi.org/10.1103/PhysRevB.85.115442