Reference : A force-constant model of graphene for conductivity calculations
Scientific congresses, symposiums and conference proceedings : Poster
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/23228
A force-constant model of graphene for conductivity calculations
English
Pereira Coutada Miranda, Henrique mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
Wirtz, Ludger mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
Jan-2015
No
International
Euro-TMCS I - Theory, Modelling and Computational Methods for Semiconductors
28-01-2015 to 30-01-2015
Granada
Spain
[en] Transport in graphene is strongly limited by the electron-phonon interaction. Accurate description of the phonon dispersion relations is essential for the study of this interaction. Using current state-of-the-art ab initio density-functional theory plane-wave codes, we are limited to systems with few atoms. For larger systems (e.g., nanotubes, nanoribbons), accurate semi-empircal models are needed. We have developed a force constant model for the phonon dispersion of graphene. Our implementation can include a large number of neighbours, which allows us to simulate accurately long-range interaction effects. As shown in previous publications it is possible to reproduce the phonon dispersion frequencies of graphene with a 4th nearest neighbours force constant model. However, some features can only be captured using long-range interactions (Kohn-anomalies, certain phonon eigenvectors). Using an ab initio phonon dispersion calculated with DFPT as reference, we show the nature of the long-range interactions and explore different ways to include them in our semi-empirical model. We also study the dependence of the force constants on charge and strain.

Work in collaboration with Jing Li, Yann-Michel Niquet, Luigi Genovese, and Ivan Duchemin from L_Sim, SP2M, UMR-E CEA/UJF-Grenoble 1, INAC, Grenoble, France and Christophe Delerue from IEMN - Dept. ISEN, UMR CNRS 8520, Lille, France
University of Luxembourg: High Performance Computing - ULHPC
Fonds National de la Recherche - FnR
Researchers ; Students
http://hdl.handle.net/10993/23228
FnR ; FNR6010221 > Henrique Miranda > OTPMD > Optical and Transport Properties of MoS2 in the presence of Defects > 01/10/2013 > 30/09/2016 > 2013

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