The DOI matches its Crossref record; 26 of the 26 references it cites were found in a registry or an index.
Ab initio study of MnO and NiO
Abstract
The ground-state electronic structure of NiO and MnO has been calculated within the Hartree-Fock approximation using local Gaussian basis sets. For both, a qualitatively correct ground-state electronic structure is obtained in which the wide-band-gap insulating character of these materials is seen to be a result of large on-site Coulomb interactions. The materials are correctly predicted to be antiferromagnetic with the ${\mathit{AF}}_{2}$ structure. The relative energy differences between various magnetic structures are consistent with the ratio of the N\'eel temperatures. The structural, elastic, and vibrational properties are in reasonable agreement with available experimental data.
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
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Introduction to Solid State Physics
Kittel, C., & Dexter, D. L. (1953) · American Journal of Physics · doi:10.1119/1.1933590 · Cited by 13,240
Band theory and Mott insulators: Hubbard U instead of Stoner I
Anisimov, V. I., Zaanen, J., & Andersen, O. K. (1991) · Physical Review B · doi:10.1103/physrevb.44.943 · Cited by 7,505
Thermochemical Data of Pure Substances
Barin, I. (1995) · doi:10.1002/9783527619825 · Cited by 4,241
Band gaps and electronic structure of transition-metal compounds
Zaanen, J., Sawatzky, G. A., & Allen, J. W. (1985) · Physical Review Letters · doi:10.1103/physrevlett.55.418 · Cited by 3,064
Electron Correlation and Ferromagnetism of Transition Metals
Kanamori, J. (1963) · Progress of Theoretical Physics · doi:10.1143/ptp.30.275 · Cited by 1,972
Self-Consistent Orbitals for Radicals
Pople, J. A., & Nesbet, R. K. (1954) · The Journal of Chemical Physics · doi:10.1063/1.1740120 · Cited by 1,596
Magnitude and Origin of the Band Gap in NiO
Sawatzky, G. A., & Allen, J. W. (1984) · Physical Review Letters · doi:10.1103/physrevlett.53.2339 · Cited by 953
Hartree-Fock Ab Initio Treatment of Crystalline Systems
Pisani, C., Dovesi, R., & Roetti, C. (1988) · Lecture Notes in Chemistry · doi:10.1007/978-3-642-93385-1 · Cited by 796
Transition-metal oxides in the self-interaction–corrected density-functional formalism
Svane, A., & Gunnarsson, O. (1990) · Physical Review Letters · doi:10.1103/physrevlett.65.1148 · Cited by 649
Cited by
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
Peck, M. A., & Langell, M. A. (2012) · Chemistry of Materials · doi:10.1021/cm300739y · Cited by 834
Malrieu, J. P., Caballol, R., Calzado, C. J., de Graaf, C., & Guihéry, N. (2014) · Chemical Reviews · doi:10.1021/cr300500z · Cited by 434
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Erba, A., Desmarais, J. K., Casassa, S., Civalleri, B., Donà, L., Bush, I. J., Searle, B., Maschio, L., Edith-Daga, L., Cossard, A., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00958 · Cited by 367
Metadata
- Authors
- Towler, M. D., Allan, N. L., Harrison, N. M., Saunders, V. R., Mackrodt, W. C., & Aprà, E.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1994-08-15
- Volume
- 50
- Issue
- 8
- Pages
- 5041-5054
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2023209083
- Cited by
- 481
- References
- 26
- FWCI
- 12.49
- 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: Ab initio study of MnO and NiO. https://app.cochat.ai/papers/10.1103/physrevb.50.5041
- The paper
- Towler, M. D., Allan, N. L., Harrison, N. M., Saunders, V. R., Mackrodt, W. C., & Aprà, E. (1994). Ab initio study of MnO and NiO. Physical Review B. https://doi.org/10.1103/physrevb.50.5041
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.
