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Ab initio study of the (2 × 2) phase of barium on graphene

Author

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  • Cesare Tresca

    (University of L’Aquila
    SPIN-CNR, University of L’Aquila
    Sorbonne Université, Institut des Nanosciences de Paris, UMR7588)

  • Nikolay I. Verbitskiy

    (Faculty of Physics, University of Vienna
    II. Physikalisches Institut, Universität zu Köln
    Moscow State University)

  • Alexander Grüneis

    (II. Physikalisches Institut, Universität zu Köln)

  • Gianni Profeta

    (University of L’Aquila
    SPIN-CNR, University of L’Aquila)

Abstract

We present a first-principles density functional theory study on the structural, electronic and dynamical properties of a novel barium doped graphene phase. Low energy electron diffraction of barium doped graphene presents clear evidence of (2 × 2) spots induced by barium adatoms with BaC8 stoichiometry. First principles calculations reveals that the phase is thermodynamically stable but unstable to segregation towards the competitive BaC6 monolayer phase. The calculation of phonon spectrum confirms the dynamical stability of the BaC8 phase indicating its metastability, probably stabilized by doping and strain conditions due to the substrate. Barium induces a relevant doping of the graphene π states and new barium-derived hole Fermi surface at the M-point of the (2 × 2) Brillouin zone. In view of possible superconducting phase induced by foreign dopants in graphene, we studied the electron–phonon coupling of this novel (2 × 2) obtaining λ = 0.26, which excludes the stabilization of a superconducting phase.

Suggested Citation

  • Cesare Tresca & Nikolay I. Verbitskiy & Alexander Grüneis & Gianni Profeta, 2018. "Ab initio study of the (2 × 2) phase of barium on graphene," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 91(7), pages 1-7, July.
    • Handle: RePEc:spr:eurphb:v:91:y:2018:i:7:d:10.1140_epjb_e2018-90141-6
    DOI: 10.1140/epjb/e2018-90141-6
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