Volume 112, Number 6, December 2015
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||19 January 2016|
Density functional theory study of phonons in graphene doped with Li, Ca and Ba
1 Institute of Physics, University of Belgrade - Pregrevica 118, 11080, Belgrade, Serbia
2 Center of Surface and Nanoanalytics, Johannes Kepler University - Linz, Austria
3 Science Program, Texas A&M University at Qatar - P.O. Box 23874, Doha, Qatar
Received: 22 September 2015
Accepted: 4 January 2016
Vibrational frequencies and phonon displacement patterns of the H-site doped graphene are calculated by the density functional theory (DFT). DFT calculations, as well as the group theory study, are used to describe these structures as interesting materials for single layer superconductivity. In this paper, graphene doped with Li, Ca and Ba adatoms is systematically analysed and compared. Due to the effect of zone folding, displacement patterns of calculated modes correspond to the ones of the K and Γ point phonons of graphene and this offers the possibility for comparison with the experimental results for graphene. Our objective was to provide compendious and practical guidelines for the experimental research and characterization of these structures.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 63.22.Rc – Phonons in graphene / 63.20.D- – Phonon states and bands, normal modes, and phonon dispersion
© EPLA, 2015
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.