The DOI matches its Crossref record; 30 of the 30 references it cites were found in a registry or an index.
Accurate density functional calculations for the phonon dispersion relations of graphite layer and carbon nanotubes
Abstract
Accurate calculations for the phonon dispersion relations of single-wall armchair and zigzag nanotubes are presented. The calculations are performed using a plane-wave basis set and density functional theory. To ensure the accuracy of the presented calculations, the phonon dispersion relation of an isolated graphite layer is calculated and the results are compared to experiment. Errors are small, but some notable discrepancies between experiment and theory are observed and discussed. For armchair and zigzag nanotubes the dependence of Raman-active and infrared-active modes on the radius is investigated in detail concentrating on the modes in the G band. The results are compared to those predicted by the zone-folding method using the calculated force constants for graphite. We find a general softening of most high-frequency modes and a substantial lowering of one particular longitudinal ${A}_{1}$ mode in metallic tubes. We associate this mode with the Breit-Wigner-Fano lines observed usually in metallic tubes. The precise electronic mechanism leading to the softening of the longitudinal ${A}_{1}$ mode is discussed in detail.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Self-citationProjector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Self-citationKresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 75,638
Self-citationSelf-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Helical microtubules of graphitic carbon
Iijima, S. (1991) · Nature · doi:10.1038/354056a0 · Cited by 43,098
Unified Approach for Molecular Dynamics and Density-Functional Theory
Car, R., & Parrinello, M. (1985) · Physical Review Letters · doi:10.1103/physrevlett.55.2471 · Cited by 10,754
Tuinstra, F., & Koenig, J. L. (1970) · The Journal of Chemical Physics · doi:10.1063/1.1674108 · Cited by 10,717
Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., & Joannopoulos, J. D. (1992) · Reviews of Modern Physics · doi:10.1103/revmodphys.64.1045 · Cited by 9,728
Ab initio molecular dynamics for open-shell transition metals
Kresse, G., & Hafner, J. (1993) · Physical Review B · doi:10.1103/physrevb.48.13115 · Cited by 8,359
Self-citationHigh-precision sampling for Brillouin-zone integration in metals
Methfessel, M., & Paxton, A. T. (1989) · Physical Review B · doi:10.1103/physrevb.40.3616 · Cited by 7,774
The density functional formalism, its applications and prospects
Jones, R. O., & Gunnarsson, O. (1989) · Reviews of Modern Physics · doi:10.1103/revmodphys.61.689 · Cited by 4,014
New one-dimensional conductors: Graphitic microtubules
Hamada, N., Sawada, S.-I., & Oshiyama, A. (1992) · Physical Review Letters · doi:10.1103/physrevlett.68.1579 · Cited by 3,501
Are fullerene tubules metallic?
Mintmire, J. W., Dunlap, B. I., & White, C. T. (1992) · Physical Review Letters · doi:10.1103/physrevlett.68.631 · Cited by 2,243
Dresselhaus, M. S., Dresselhaus, G., & Saito, R. (1995) · Carbon · doi:10.1016/0008-6223(95)00017-8 · Cited by 1,272
Energetics of nanoscale graphitic tubules
Robertson, D. H., Brenner, D. W., & Mintmire, J. W. (1992) · Physical Review B · doi:10.1103/physrevb.45.12592 · Cited by 977
Ab initio structural, elastic, and vibrational properties of carbon nanotubes
Sánchez-Portal, D., Artacho, E., Soler, J. M., Rubio, A., & Ordejón, P. (1999) · Physical Review B · doi:10.1103/physrevb.59.12678 · Cited by 952
Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite
Kresse, G., Furthmüller, J., & Hafner, J. (1995) · Europhysics Letters (EPL) · doi:10.1209/0295-5075/32/9/005 · Cited by 811
Self-citationMechanical degradation and viscous dissipation inB2O3
Kieffer, J. (1994) · Physical Review B · doi:10.1103/physrevb.50.17 · Cited by 670
Universal Density of States for Carbon Nanotubes
Mintmire, J. W., & White, C. T. (1998) · Physical Review Letters · doi:10.1103/physrevlett.81.2506 · Cited by 630
Raman intensity of single-wall carbon nanotubes
Saito, R., Takeya, T., Kimura, T., Dresselhaus, G., & Dresselhaus, M. S. (1998) · Physical Review B · doi:10.1103/physrevb.57.4145 · Cited by 600
Brown, S. D. M., Jorio, A., Corio, P., Dresselhaus, M. S., Dresselhaus, G., Saito, R., & Kneipp, K. (2001) · Physical Review B · doi:10.1103/physrevb.63.155414 · Cited by 551
Lattice-dynamical model for graphite
Al-Jishi, R., & Dresselhaus, G. (1982) · Physical Review B · doi:10.1103/physrevb.26.4514 · Cited by 518
Electronic and structural properties of carbon nanotubes
Mintmire, J. W., & White, C. T. (1995) · Carbon · doi:10.1016/0008-6223(95)00018-9 · Cited by 359
Ab initio lattice dynamics of diamond
Pavone, P., Karch, K., Schütt, O., Strauch, D., Windl, W., Giannozzi, P., & Baroni, S. (1993) · Physical Review B · doi:10.1103/physrevb.48.3156 · Cited by 326
Bond softening in monolayer graphite formed on transition-metal carbide surfaces
Aizawa, T., Souda, R., Otani, S., Ishizawa, Y., & Oshima, C. (1990) · Physical Review B · doi:10.1103/physrevb.42.11469 · Cited by 208
Phonon Softening in Metallic Nanotubes by a Peierls-like Mechanism
Dubay, O., Kresse, G., & Kuzmany, H. (2002) · Physical Review Letters · doi:10.1103/physrevlett.88.235506 · Cited by 188
Self-citationMenon, M., Richter, E., & Subbaswamy, K. R. (1996) · The Journal of Chemical Physics · doi:10.1063/1.471319 · Cited by 110
Optical probes of the lattice dynamics of graphite
Nemanich, R. J., Lucovsky, G., & Solin, S. A. (1977) · Materials Science and Engineering · doi:10.1016/0025-5416(77)90029-5 · Cited by 98
Peierls Transition with Acoustic Phonons and Solitwistons in Carbon Nanotubes
Figge, M. T., MOSTOVOY, M. V., & Knoester, J. (2001) · Physical Review Letters · doi:10.1103/physrevlett.86.4572 · Cited by 42
Cited by
Raman spectroscopy of carbon nanotubes
Dresselhaus, M. S., Dresselhaus, G., Saito, R., & Jorio, A. (2005) · Physics Reports · doi:10.1016/j.physrep.2004.10.006 · Cited by 4,499
Raman spectroscopy of amorphous, nanostructured, diamond–like carbon, and nanodiamond
Ferrari, A. C., & Robertson, J. (2004) · Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences · doi:10.1098/rsta.2004.1452 · Cited by 2,689
Ab initio calculation of ideal strength and phonon instability of graphene under tension
Liu, F., Ming, P., & Li, J. (2007) · Physical Review B · doi:10.1103/physrevb.76.064120 · Cited by 1,447
Raman spectroscopy of graphite
Reich, S., & Thomsen, C. (2004) · Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences · doi:10.1098/rsta.2004.1454 · Cited by 1,312
Theory of Electronic States and Transport in Carbon Nanotubes
Ando, T. (2005) · Journal of the Physical Society of Japan · doi:10.1143/jpsj.74.777 · Cited by 893
Metadata
- Authors
- Dubay, O., & Kresse, G.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2003-01-06
- Volume
- 67
- Issue
- 3
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2062561223
- Cited by
- 358
- References
- 30
- FWCI
- 16.95
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
