Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/98243
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | The phonon dispersion of graphite revisited |
Autor: | Wirtz, Ludger; Rubio, Angel CSIC ORCID | Palabras clave: | Graphene Graphite Phonon dispersion |
Fecha de publicación: | 2004 | Editor: | Elsevier | Citación: | Solid State Communications 131(3-4): 141-152 (2004) | Resumen: | We review calculations and measurements of the phonon dispersion relation of graphite. First-principles calculations using density-functional theory are generally in good agreement with the experimental data since the long-range character of the dynamical matrix is properly taken into account. Calculations with a plane-wave basis demonstrate that for the in-plane optical modes, the generalized-gradient approximation (GGA) yields frequencies lower by 2% than the local-density approximation (LDA) and is thus in better agreement with experiment. The long-range character of the dynamical matrix limits the validity of force-constant approaches that take only interaction with few neighboring atoms into account. However, by fitting the force-constants to the ab initio dispersion relation, we show that the popular 4th-nearest-neighbor force-constant approach yields an excellent fit for the low frequency modes and a moderately good fit (with a maximum deviation of 6%) for the high-frequency modes. If, in addition, the non-diagonal force-constant for the second-nearest neighbor interaction is taken into account, all the qualitative features of the high-frequency dispersion can be reproduced and the maximum deviation reduces to 4%. We present the new parameters as a reliable basis for empirical model calculations of phonons in graphitic nanostructures, in particular carbon nanotubes. © 2004 Elsevier Ltd. All rights reserved. | Descripción: | arXiv:cond-mat/0404637 | Versión del editor: | http://dx.doi.org/10.1016/j.ssc.2004.04.042 | URI: | http://hdl.handle.net/10261/98243 | DOI: | 10.1016/j.ssc.2004.04.042 | Identificadores: | doi: 10.1016/j.ssc.2004.04.042 issn: 0038-1098 e-issn: 1879-2766 |
Aparece en las colecciones: | (CFM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
The phonon dispersion.pdf | 453,98 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
320
checked on 10-abr-2024
WEB OF SCIENCETM
Citations
302
checked on 18-feb-2024
Page view(s)
307
checked on 18-abr-2024
Download(s)
251
checked on 18-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.