This title appears in the Scientific Report : 2017 

Strength of effective Coulomb interactions and origin of ferromagnetism in hydrogenated graphene
Şaşıoğlu, E.
Hadipour, H. / Friedrich, Christoph / Blügel, S. / Mertig, I.
Quanten-Theorie der Materialien; IAS-1
JARA - HPC; JARA-HPC
JARA-FIT; JARA-FIT
Quanten-Theorie der Materialien; PGI-1
Physical review / B, 95 (2017) 6, S. 060408
Woodbury, NY Inst. 2017
10.1103/PhysRevB.95.060408
Journal Article
Controlling Configuration-Based Phenomena
Controlling Spin-Based Phenomena
OpenAccess
OpenAccess
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.95.060408 in citations.
Please use the identifier: http://hdl.handle.net/2128/13875 in citations.
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.