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| Hauptseite > Publikationsdatenbank > Strength of effective Coulomb interactions and origin of ferromagnetism in hydrogenated graphene |
| Hauptseite > Publikationsdatenbank > Strength of effective Coulomb interactions and origin of ferromagnetism in hydrogenated graphene |
| Journal Article | FZJ-2017-01859 |
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2017
Inst.
Woodbury, NY
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Please use a persistent id in citations: http://hdl.handle.net/2128/13875 doi:10.1103/PhysRevB.95.060408
Abstract: Hydrogenation provides a novel way to tune the electronic properties of graphene. Recent scanning tunneling microscopy experiments have demonstrated that local graphene magnetism can be selectively switched on and off by hydrogen (H) dimers. Employing first-principles calculations in conjunction with the constrained random-phase approximation we determine the strength of the effective Coulomb interaction U in hydrogenated graphene. We find that the calculated U parameters are smaller than the ones in graphene and depend on the H concentration. Moreover, the U parameters are very sensitive to the position of H atoms adsorbed on the graphene lattice. We discuss the instability of the paramagnetic state of the hydrogenated graphene towards the ferromagnetic one on the basis of calculated U parameters within the Stoner model. Spin-polarized calculations reveal that the itinerant ferromagnetism in hydrogenated graphene can be well accounted for by the Stoner model.
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