title: Spin-orbit coupling in hydrogenated graphene.
abstract: First-principles calculations of the spin-orbit coupling in graphene with hydrogen adatoms in dense and dilute limits are presented. The chemisorbed hydrogen induces a giant local enhancement of spin-orbit coupling due to sp(3) hybridization which depends strongly on the local lattice distortion. Guided by the reduced symmetry and the local structure of the induced dipole moments, we use group theory to propose realistic minimal Hamiltonians that reproduce the relevant spin-orbit effects for both single-side semihydrogenated graphene (graphone) and for a single hydrogen adatom in a large supercell. The principal linear spin-orbit band splittings are driven by the breaking of the local pseudospin inversion symmetry and the emergence of spin flips on the same sublattice.
authors.affiliation: Institute for Theoretical Physics, University of Regensburg, 93040 Regensburg, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Gmitra
authors.affiliation: Institute for Theoretical Physics, University of Regensburg, 93040 Regensburg, Germany.
authors.forename: Denis
authors.initials: D
authors.lastname: Kochan
authors.affiliation: Institute for Theoretical Physics, University of Regensburg, 93040 Regensburg, Germany.
authors.forename: Jaroslav
authors.initials: J
authors.lastname: Fabian