The DOI matches its Crossref record; 25 of the 25 references it cites were found in a registry or an index.
Symmetry-adapted configurational modelling of fractional site occupancy in solids
Abstract
A methodology is presented, which reduces the number of site-occupancy configurations to be calculated when modelling site disorder in solids, by taking advantage of the crystal symmetry of the lattice. Within this approach, two configurations are considered equivalent when they are related by an isometric operation; a trial list of possible isometric transformations is provided by the group of symmetry operators in the parent structure, which is used to generate all configurations via atomic substitutions. We have adapted the equations for configurational statistics to operate in the reduced configurational space of the independent configurations. Each configuration in this space is characterized by its reduced energy , which includes not only its energy but also a contribution from its degeneracy in the complete configurational space, via an entropic term. The new computer program SOD (site-occupancy disorder) is presented, which performs this analysis in systems with arbitrary symmetry and any size of supercell. As a case study we use the distribution of cations in iron antimony oxide FeSbO 4 , where we also introduce some general considerations for the modelling of site-occupancy disorder in paramagnetic systems.
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
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 75,638
Equation of State Calculations by Fast Computing Machines
Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H., & Teller, E. (1953) · The Journal of Chemical Physics · doi:10.1063/1.1699114 · Cited by 37,192
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Vosko, S. H., Wilk, L., & Nusair, M. (1980) · Canadian Journal of Physics · doi:10.1139/p80-159 · Cited by 20,768
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
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
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
Liechtenstein, A. I., Anisimov, V. I., & Zaanen, J. (1995) · Physical Review B · doi:10.1103/physrevb.52.r5467 · Cited by 4,803
Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
Kresse, G., & Hafner, J. (1994) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/6/40/015 · Cited by 3,971
Research works printed but not linked: 11
- 10.1039/b006490o · doi:10.1039/b006490o
- Lavrentiev M Y, 2003, Am. Mineral., 88, 1522, 10.2138/am-2003-1015 · doi:10.2138/am-2003-1015
- 10.1039/b409770j · doi:10.1039/b409770j
- 10.1039/b309796j · doi:10.1039/b309796j
- 10.1111/j.1151-2916.2002.tb00454.x · doi:10.1111/j.1151-2916.2002.tb00454.x
- 10.1016/0038-1098(86)90571-5 · doi:10.1016/0038-1098(86)90571-5
- 10.1039/f19878300615 · doi:10.1039/f19878300615
- 10.1103/PhysRevA.59.1758 · doi:10.1103/physreva.59.1758
- 10.1103/PhysRevB.73.035116 · doi:10.1103/physrevb.73.035116
- 10.1016/j.jcat.2007.02.015 · doi:10.1016/j.jcat.2007.02.015
- 10.1039/b518219k · doi:10.1039/b518219k
Cited by
Eu2+ Site Preferences in the Mixed Cation K2BaCa(PO4)2 and Thermally Stable Luminescence
Qiao, J., Ning, L., Molokeev, M. S., Chuang, Y.-C., Liu, Q., & Xia, Z. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b06021 · Cited by 577
Okhotnikov, K., Charpentier, T., & Cadars, S. (2016) · Journal of Cheminformatics · doi:10.1186/s13321-016-0129-3 · Cited by 543
Occupation matrix control of d- and f-electron localisations using DFT + U
Allen, J. P., & Watson, G. W. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c4cp01083c · Cited by 270
Wang, Q., Grau-Crespo, R., & de Leeuw, N. H. (2011) · The Journal of Physical Chemistry B · doi:10.1021/jp200378q · Cited by 39
Self-citationCritical Role of Dynamic Flexibility in Ge‐Containing Zeolites: Impact on Diffusion
Gutiérrez‐Sevillano, J. J., Calero, S., Hamad, S., Grau‐Crespo, R., Rey, F., Valencia, S., Palomino, M., Balestra, S. R. G., & Ruiz‐Salvador, A. R. (2016) · Chemistry – A European Journal · doi:10.1002/chem.201600983 · Cited by 25
Self-citation
Metadata
- Authors
- Grau-Crespo, R., Hamad, S., Catlow, C. R. A., & Leeuw, N. H. D.
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 2007-05-31
- Volume
- 19
- Issue
- 25
- Pages
- 256201
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2163968698
- Cited by
- 317
- References
- 25
- FWCI
- 1.83
- 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: Symmetry-adapted configurational modelling of fractional site occupancy in solids. https://app.cochat.ai/papers/10.1088/0953-8984/19/25/256201
- The paper
- Grau-Crespo, R., Hamad, S., Catlow, C. R. A., & Leeuw, N. H. D. (2007). Symmetry-adapted configurational modelling of fractional site occupancy in solids. Journal of Physics: Condensed Matter. https://doi.org/10.1088/0953-8984/19/25/256201
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.
