Ab initio study of the (2 x 2) phase of barium on graphene
| Autor: | Gianni Profeta, N. I. Verbitskiy, Alexander Grüneis, Cesare Tresca |
|---|---|
| Přispěvatelé: | Department of Physical and Chemical Sciences [L'Aquila] (DSFC), Università degli Studi dell'Aquila (UNIVAQ), Spectroscopie des nouveaux états quantiques (INSP-E2), Institut des Nanosciences de Paris (INSP), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), University of Vienna [Vienna], II. Physikalisches Institut [Köln], Universität zu Köln, Lomonosov Moscow State University (MSU) |
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Materials science
chemistry.chemical_element 02 engineering and technology 01 natural sciences law.invention Condensed Matter::Materials Science law Condensed Matter::Superconductivity Metastability Phase (matter) 0103 physical sciences Monolayer [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat] doped graphene superconductivity electronic properties 010306 general physics Low-energy electron diffraction Condensed matter physics Graphene Fermi surface Barium 021001 nanoscience & nanotechnology Condensed Matter Physics Electronic Optical and Magnetic Materials Brillouin zone chemistry 0210 nano-technology |
| Zdroj: | The European Physical Journal B: Condensed Matter and Complex Systems The European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2018, 91 (7), pp.91:165. ⟨10.1140/epjb/e2018-90141-6⟩ |
| ISSN: | 1434-6028 1434-6036 |
| DOI: | 10.1140/epjb/e2018-90141-6⟩ |
| Popis: | International audience; 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. |
| Databáze: | OpenAIRE |
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