First-principles calculation of the graphene Dirac band on semi-infinite Ir(111)

We study the energy dispersion relation of the π and π* 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 (10 × 10) unit cell of graphene matches a (9...

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Bibliographic Details
Published in:Physical review. B 2020-11, Vol.102 (19), p.1, Article 195425
Main Authors: Ishida, H., Arafune, R., Takagi, N.
Format: Article
Language:English
Subjects:
Energy gap
First principles
Graphene
Green's functions
Substrates
Surface geometry
Surface structure
Unit cell
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Summary:We study the energy dispersion relation of the π and π* 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 (10 × 10) unit cell of graphene matches a (9 × 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 π band and its replicas, the Rashba-type spin splitting of the π and π* bands, and also the energy width of both bands arising from interactions with the energy continuum of bulk Ir bands.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.102.195425