Dresden 2017 – scientific programme
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O: Fachverband Oberflächenphysik
O 86: Graphene: Electronic Properties, Structure and Substrate Interaction I
O 86.2: Talk
Thursday, March 23, 2017, 10:45–11:00, WIL A317
Ab-initio study of the effective Coulomb interactions and Stoner ferromagnetism in hydrogenated graphene — •Ersoy Sasioglu1, Hanif Hadipour2, Christoph Friedrich3, Stefan Blügel3, and Ingrid Mertig1 — 1Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle (Saale) Germany — 2Department of Physics, University of Guilan, 41335 Rasht, Iran — 3Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425Jülich, Germany
Hydrogenation provides a novel way to tune the electronic and optical properties of the graphene.
Recent scanning tunneling microscopy experiments have demonstrated that local graphene magnetism
can be selectively switched on and off by hydrogen dimers [1]. Employing ab-initio
calculations in conjunction with the constrained random-phase approximation [2] we study the
strength of the effective Coulomb interaction U in hydrogenated graphene. It is found that
the calculated U parameters are smaller than the ones in pristine graphene and depend on the
hydrogen concentration. Moreover, the U parameters are very sensitive to the position of
hydrogen atoms adsorbed on the graphene lattice. We discuss the instability of the paramagnetic
state towards the ferromagnetic one on the basis of calculated U parameters within the Stoner
model. Spin-polarized calculations reveal that the experimentally observed itinerant ferromagnetism
in hydrogenated graphene can be well described by the Stoner model.
H. González-Herrero et al., Science 352, 437 (2016).
E. Şaşioğlu et al., Phys. Rev. B 83, 121101(R) (2011).