Ab initio study of the (2 x 2) phase of barium on graphene - Kölner UniversitätsPublikationsServer

Tresca, Cesare ORCID: 0000-0002-9587-0513, Verbitskiy, Nikolay I., Grueneis, Alexander and Profeta, Gianni ORCID: 0000-0002-0535-7573 (2018). Ab initio study of the (2 x 2) phase of barium on graphene. Eur. Phys. J. B, 91 (7). NEW YORK: SPRINGER. ISSN 1434-6036

Full text not available from this repository.

DOI:10.1140/epjb/e2018-90141-6

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 x 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 pi states and new barium-derived hole Fermi surface at the M-point of the (2 x 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 x 2) obtaining lambda = 0.26, which excludes the stabilization of a superconducting phase.

Item Type:

Journal Article

Creators:

Creators	Email	ORCID	ORCID Put Code
Tresca, Cesare	UNSPECIFIED	orcid.org/0000-0002-9587-0513	UNSPECIFIED
Verbitskiy, Nikolay I.	UNSPECIFIED	UNSPECIFIED	UNSPECIFIED
Grueneis, Alexander	UNSPECIFIED	UNSPECIFIED	UNSPECIFIED
Profeta, Gianni	UNSPECIFIED	orcid.org/0000-0002-0535-7573	UNSPECIFIED