This title appears in the Scientific Report :
2017
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.
Strength of effective Coulomb interactions and origin of ferromagnetism in hydrogenated graphene
Strength of effective Coulomb interactions and origin of ferromagnetism in hydrogenated graphene
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 wit...
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Personal Name(s): | Şaşıoğlu, E. |
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Hadipour, H. / Friedrich, Christoph / Blügel, S. / Mertig, I. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical Review B Physical review / B, 95 95 (2017 2017) 6 6, S. 060408 060408 |
Imprint: |
Woodbury, NY
Inst.
2017
|
DOI: |
10.1103/PhysRevB.95.060408 |
Document Type: |
Journal Article |
Research Program: |
Controlling Configuration-Based Phenomena Controlling Spin-Based Phenomena |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
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. |