Poster (Scientific congresses, symposiums and conference proceedings)
A force-constant model of graphene for conductivity calculations
Pereira Coutada Miranda, Henrique; Wirtz, Ludger
2015Euro-TMCS I - Theory, Modelling and Computational Methods for Semiconductors
 

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Abstract :
[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
Research center :
ULHPC - University of Luxembourg: High Performance Computing
Disciplines :
Physics
Author, co-author :
Pereira Coutada Miranda, Henrique ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Wirtz, Ludger ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
External co-authors :
no
Language :
English
Title :
A force-constant model of graphene for conductivity calculations
Publication date :
January 2015
Event name :
Euro-TMCS I - Theory, Modelling and Computational Methods for Semiconductors
Event place :
Granada, Spain
Event date :
28-01-2015 to 30-01-2015
Audience :
International
FnR Project :
FNR6010221 - Optical And Transport Properties Of Mos2 In The Presence Of Defects, 2013 (01/10/2013-30/09/2017) - Henrique Miranda
Funders :
FNR - Fonds National de la Recherche [LU]
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since 25 December 2015

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