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Epitaxial graphene, grown on SiC(0001) surface, has been widely studied bothexperimentally and theoretically. It was found that first epitaxial graphenelayer in such structures is a buffer layer i.e. there are no characteristicDirac cones in the band structure associated with it. However, C. Riedl et al.(Phys. Rev. Lett. 103, 246804 (2009)) in their experimental work observedrecently that hydrogen intercalation of SiC-graphene samples can recoverelectronic properties typical to selfstanding graphene. The possible scenariosof hydrogen intercalation inducing graphene layer decoupling, including boththe hydrogen penetration paths and energetically stable positions of hydrogenatoms, were modeled in ab initio DFT calculations. From the obtained results itfollows that, due to intercalation, the graphene layer moves away to achieveabout 3.9 A distance from the SiC surface. Electronic band structure,calculated for such quasi free standing graphene, exhibits Dirac-cone behaviorwhich is in agreement with ARPES measurements.

Density functional theory study of quasi-free-standing graphene layer on 4H-SiC(0001) surface decoupled by hydrogen atoms