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Fingerprints of Dirac points in first-principles calculations of scanning tunneling spectra of graphene on a metal substrate

Slawinska, J. & Zasada, I., 27-Dec-2011, In : Physical Review B. 84, 23, 6 p., 235445.

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  • Fingerprints of Dirac points in first-principles calculations of scanning tunneling spectra of graphene on a metal substrate

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DOI

Graphene physisorbed on a metal has its characteristic Dirac cones preserved in the band structure, but the Fermi level of the system is shifted due to the interaction with the substrate. Based on density functional calculations with van der Waals corrections, we present a method to determine the position of the Dirac point with respect to the Fermi level from the measured scanning tunneling spectra (STS). It has been demonstrated that the dips in both simulated local density of states and in the observed dI/dV profiles are indeed the fingerprints of the Dirac points. The type and the level of doping can be then inferred directly from the STS data without any additional experimental technique. Test calculations of graphene on a Cu(111) substrate have shown that the predicted position of the Dirac point is in close proximity to the experimental value reported in the recent studies. Moreover, simulations for graphene on a Pt(111) surface allow us to explain the apparent contradictions in the state-of-the-art experimental works.

Original languageEnglish
Article number235445
Number of pages6
JournalPhysical Review B
Volume84
Issue number23
Publication statusPublished - 27-Dec-2011
Externally publishedYes

    Keywords

  • TOTAL-ENERGY CALCULATIONS, HIGH-QUALITY, DISPERSION, ALGORITHM, LONG

ID: 132829419