The DOI matches its Crossref record; 43 of the 43 references it cites were found in a registry or an index.
Occupation matrix control of d- and f-electron localisations using DFT + U
Open accessAbstract
A methodology for controlling the site and orbital localisation of d- and f-states applied to TiO 2 and CeO 2 using DFT +U.
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Cites
Generalized Gradient Approximation Made Simple
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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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
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
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
Momma, K., & Izumi, F. (2011) · Journal of Applied Crystallography · doi:10.1107/s0021889811038970 · Cited by 26,054
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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
Band theory and Mott insulators: Hubbard U instead of Stoner I
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Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
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Cited by
Zheng, T., Wang, J., Xia, Z., Wang, G., & Duan, Z. (2023) · Journal of Materials Chemistry A · doi:10.1039/d3ta03271j · Cited by 54
Li, H., Tian, F., & Duan, Z. (2025) · Chemical Science · doi:10.1039/d5sc03057a · Cited by 16
Spin-Orientation-Dependent O2 Adsorption Mechanism in Fe Single-Atom Catalysts
Xie, J., & Duan, Z. (2024) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.4c05219 · Cited by 13
Metadata
- Authors
- Allen, J. P., & Watson, G. W.
- Venue
- Phys. Chem. Chem. Phys.
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2014
- Volume
- 16
- Issue
- 39
- Pages
- 21016-21031
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W1997994138
- Cited by
- 270
- References
- 43
- FWCI
- 6.49
- Type
- journal article
- Language
- en
- Open access
- green
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- Allen, J. P., & Watson, G. W. (2014). Occupation matrix control of d- and f-electron localisations using DFT + U. Phys. Chem. Chem. Phys. https://doi.org/10.1039/c4cp01083c
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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.
