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

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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.

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Author information

Authors and Affiliations

  1. Department of Physical and Chemical Sciences, University of L’Aquila, Via Vetoio 10, 67100, L’Aquila, Italy

    Cesare Tresca & Gianni Profeta

  2. SPIN-CNR, University of L’Aquila, Via Vetoio 10, 67100, L’Aquila, Italy

    Cesare Tresca & Gianni Profeta

  3. Sorbonne Université, Institut des Nanosciences de Paris, UMR7588, 75252, Paris, France

    Cesare Tresca

  4. Faculty of Physics, University of Vienna, Strudlhofgasse 4, 1090, Vienna, Austria

    Nikolay I. Verbitskiy

  5. II. Physikalisches Institut, Universität zu Köln, Zülpicher Straße 77, 50937, Cologne, Germany

    Nikolay I. Verbitskiy & Alexander Grüneis

  6. Department of Materials Science, Moscow State University, Leninskiye Gory 1/3, 119992, Moscow, Russia

    Nikolay I. Verbitskiy

Authors
  1. Cesare Tresca
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  2. Nikolay I. Verbitskiy
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  3. Alexander Grüneis
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  4. Gianni Profeta
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Corresponding author

Correspondence to Gianni Profeta.

Additional information

Contribution to the Topical Issue “Special issue in honor of Hardy Gross”, edited by C.A. Ullrich, F.M.S. Nogueira, A. Rubio, and M.A.L. Marques.

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Tresca, C., Verbitskiy, N.I., Grüneis, A. et al. Ab initio study of the (2 × 2) phase of barium on graphene. Eur. Phys. J. B 91, 165 (2018). https://doi.org/10.1140/epjb/e2018-90141-6

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  • DOI: https://doi.org/10.1140/epjb/e2018-90141-6

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