The DOI matches its Crossref record; 16 of the 16 references it cites were found in a registry or an index.
Vibrational Properties of CuO and Cu4O3 from First-Principles Calculations, and Raman and Infrared Spectroscopy
Abstract
A combined experimental and theoretical study is reported on the vibrational properties of tenorite CuO and paramelaconite Cu 4 O 3 . The optically active modes have been measured by Raman scattering and infrared absorption spectroscopy. First-principles calculations have been carried out with the LDA+U approach to account for strong electron correlation in the copper oxides. The vibrational properties have been computed ab initio using the so-called direct method. Excellent agreement is found between the measured Raman and infrared peak positions and the calculated phonon frequencies at the Brillouin zone center, which allows the assignment of all prominent peaks of the Cu 4 O 3 spectra. Through a detailed analysis of the displacement eigenvectors, it is shown that a close relationship exists between the Raman modes of CuO and Cu 4 O 3 .
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
Projector 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
Ab initio molecular dynamics for liquid metals
Kresse, G., & Hafner, J. (1993) · Physical Review B · doi:10.1103/physrevb.47.558 · Cited by 45,727
Kresse, G., & Hafner, J. (1994) · Physical Review B · doi:10.1103/physrevb.49.14251 · Cited by 23,019
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J., & Sutton, A. P. (1998) · Physical Review B · doi:10.1103/physrevb.57.1505 · Cited by 15,173
Nano-sized transition-metal oxides as negative-electrode materials for lithium-ion batteries
Poizot, P., Laruelle, S., Grugeon, S., Dupont, L., & Tarascon, J.-M. (2000) · Nature · doi:10.1038/35035045 · Cited by 8,041
First-Principles Determination of the Soft Mode in CubicZrO2
Parlinski, K., Li, Z. Q., & Kawazoe, Y. (1997) · Physical Review Letters · doi:10.1103/physrevlett.78.4063 · Cited by 2,840
Convergence acceleration of iterative sequences. the case of scf iteration
Pulay, P. (1980) · Chemical Physics Letters · doi:10.1016/0009-2614(80)80396-4 · Cited by 2,612
Åsbrink, S., & Norrby, L. J. (1970) · Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry · doi:10.1107/s0567740870001838 · Cited by 639
Reduction of CuO and Cu2O with H2: H Embedding and Kinetic Effects in the Formation of Suboxides
Kim, J. Y., Rodriguez, J. A., Hanson, J. C., Frenkel, A. I., & Lee, P. L. (2003) · Journal of the American Chemical Society · doi:10.1021/ja0301673 · Cited by 592
Cited by
Hoang, T. T. H., Verma, S., Ma, S., Fister, T. T., Timoshenko, J., Frenkel, A. I., Kenis, P. J. A., & Gewirth, A. A. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b01868 · Cited by 852
Xu, A., Hung, S.-F., Cao, A., Wang, Z., Karmodak, N., Huang, J. E., Yan, Y., Sedighian Rasouli, A., Ozden, A., Wu, F.-Y., et al. (2022) · Nature Catalysis · doi:10.1038/s41929-022-00880-6 · Cited by 262
Metadata
- Authors
- Debbichi, L., Marco de Lucas, M. C., Pierson, J. F., & Krüger, P.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-05-02
- Volume
- 116
- Issue
- 18
- Pages
- 10232-10237
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2097066111
- Cited by
- 579
- References
- 16
- FWCI
- 5.65
- 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
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Vibrational Properties of CuO and Cu4O3 from First-Principles Calculations, and Raman and Infrared Spectroscopy. https://app.cochat.ai/papers/10.1021/jp303096m
- The paper
- Debbichi, L., Marco de Lucas, M. C., Pierson, J. F., & Krüger, P. (2012). Vibrational Properties of CuO and Cu4O3 from First-Principles Calculations, and Raman and Infrared Spectroscopy. The Journal of Physical Chemistry C. https://doi.org/10.1021/jp303096m
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.
