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Lattice-matched versus lattice-mismatched models to describe epitaxial monolayer graphene on Ru(0001)

AuthorsStradi, D.; Díaz, Cristina; Borca, Bogdana; Sánchez-Portal, Daniel CSIC ORCID ; Arnau, Andrés CSIC ORCID; Vázquez de Parga, A. L.; Miranda, Rodolfo CSIC; Martín, Fernando
Issue Date2013
PublisherAmerican Physical Society
CitationPhysical Review B 88: 245401 (2013)
AbstractMonolayer graphene grown on Ru(0001) surfaces forms a superstructure with periodic modulations in its geometry and electronic structure. The large dimension and inhomogeneous features of this superstructure make its description and subsequent analysis a challenge for theoretical modeling based on density functional theory. In this work, we compare two different approaches to describe the same physical properties of this surface, focusing on the geometry and the electronic states confined at the surface. In the more complex approach, the actual moiré structure is taken into account by means of large unit cells, whereas in the simplest one, the graphene moiré is completely neglected by representing the system as a stretched graphene layer that adapts pseudomorphically to Ru(0001). As shown in previous work, the more complex model provides an accurate description of the existing experimental observations. More interestingly, we show that the simplified stretched models, which are computationally inexpensive, reproduce qualitatively the main features of the surface electronic structure. They also provide a simple and comprehensive picture of the observed electronic structure, thus making them particularly useful for the analysis of these and maybe other complex interfaces. © 2013 American Physical Society.
DescriptionD. Stradi et al.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.88.245401
Identifiersdoi: 10.1103/PhysRevB.88.245401
issn: 1098-0121
e-issn: 1550-235X
Appears in Collections:(CFM) Artículos
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