Article (Scientific journals)
The phonon dispersion of graphite revisited
Wirtz, Ludger; Rubio, A.
2004In Solid State Communications, 131 (3-4), p. 141-152
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Abstract :
[en] 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. (C) 2004 Elsevier Ltd. All rights reserved.
Disciplines :
Physics
Author, co-author :
Wirtz, Ludger ;  Department of Material Physics, University of the Basque Country, Centro Mixto CSIC-UPV, and Donostia International Physics Center (DIPC)
Rubio, A.;  Department of Material Physics, University of the Basque Country, Centro Mixto CSIC-UPV, and Donostia International Physics Center (DIPC)
Language :
English
Title :
The phonon dispersion of graphite revisited
Publication date :
2004
Journal title :
Solid State Communications
ISSN :
0038-1098
Publisher :
Pergamon Press - An Imprint of Elsevier Science
Volume :
131
Issue :
3-4
Pages :
141-152
Peer reviewed :
Peer Reviewed verified by ORBi
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