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- W3107716579 abstract "We study the energy dispersion relation of the $ensuremath{pi}$ and ${ensuremath{pi}}^{*}$ bands in epitaxial monolayer graphene on a semi-infinite Ir(111) substrate by a first-principles density-functional calculation. For this purpose, we employ a realistic surface structure in which the $(10ifmmodetimeselsetexttimesfi{}10)$ unit cell of graphene matches a $(9ifmmodetimeselsetexttimesfi{}9)$ cell of Ir(111). We determine the surface geometry by using a slab model containing four Ir layers, and the optimized structure is used as input for the subsequent surface embedded Green's function calculation. By taking advantage of semi-infinite calculations, we discuss mini energy gaps at the crossing of the $ensuremath{pi}$ band and its replicas, the Rashba-type spin splitting of the $ensuremath{pi}$ and ${ensuremath{pi}}^{*}$ bands, and also the energy width of both bands arising from interactions with the energy continuum of bulk Ir bands." @default.
- W3107716579 created "2020-12-07" @default.
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- W3107716579 date "2020-11-20" @default.
- W3107716579 modified "2023-10-08" @default.
- W3107716579 title "First-principles calculation of the graphene Dirac band on semi-infinite Ir(111)" @default.
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- W3107716579 doi "https://doi.org/10.1103/physrevb.102.195425" @default.
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