The DOI matches its Crossref record; 52 of the 52 references it cites were found in a registry or an index.
Surface energies of elemental crystals
Open accessAbstract
The surface energy is a fundamental property of the different facets of a crystal that is crucial to the understanding of various phenomena like surface segregation, roughening, catalytic activity, and the crystal’s equilibrium shape. Such surface phenomena are especially important at the nanoscale, where the large surface area to volume ratios lead to properties that are significantly different from the bulk. In this work, we present the largest database of calculated surface energies for elemental crystals to date. This database contains the surface energies of more than 100 polymorphs of about 70 elements, up to a maximum Miller index of two and three for non-cubic and cubic crystals, respectively. Well-known reconstruction schemes are also accounted for. The database is systematically improvable and has been rigorously validated against previous experimental and computational data where available. We will describe the methodology used in constructing the database, and how it can be accessed for further studies and design of materials.
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
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
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
Self-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
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1992) · Physical Review B · doi:10.1103/physrevb.46.6671 · Cited by 22,269
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1993) · Physical Review B · doi:10.1103/physrevb.48.4978.2 · Cited by 17,144
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., et al. (2013) · APL Materials · doi:10.1063/1.4812323 · Cited by 13,094
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
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Ong, S. P., Richards, W. D., Jain, A., Hautier, G., Kocher, M., Cholia, S., Gunter, D., Chevrier, V. L., Persson, K. A., & Ceder, G. (2013) · Computational Materials Science · doi:10.1016/j.commatsci.2012.10.028 · Cited by 4,534
Self-citationTowards the computational design of solid catalysts
Nørskov, J. K., Bligaard, T., Rossmeisl, J., & Christensen, C. H. (2009) · Nature Chemistry · doi:10.1038/nchem.121 · Cited by 4,161
Cited by
Performance and Cost Assessment of Machine Learning Interatomic Potentials
Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., et al. (2020) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.9b08723 · Cited by 968
Self-citationField-effect transistors made from solution-grown two-dimensional tellurene
Wang, Y., Qiu, G., Wang, R., Huang, S., Wang, Q., Liu, Y., Du, Y., Goddard, W. A., Kim, M. J., Xu, X., et al. (2018) · Nature Electronics · doi:10.1038/s41928-018-0058-4 · Cited by 915
Wang, Y., Wang, Z., Dinh, C.-T., Li, J., Ozden, A., Golam Kibria, M., Seifitokaldani, A., Tan, C.-S., Gabardo, C. M., Luo, M., et al. (2019) · Nature Catalysis · doi:10.1038/s41929-019-0397-1 · Cited by 561
Ulissi, Z. W., Tang, M. T., Xiao, J., Liu, X., Torelli, D. A., Karamad, M., Cummins, K., Hahn, C., Lewis, N. S., Jaramillo, T. F., et al. (2017) · ACS Catalysis · doi:10.1021/acscatal.7b01648 · Cited by 387
Self-diffusion barriers: possible descriptors for dendrite growth in batteries?
Jäckle, M., Helmbrecht, K., Smits, M., Stottmeister, D., & Groß, A. (2018) · Energy & Environmental Science · doi:10.1039/c8ee01448e · Cited by 365
Metadata
- Authors
- Tran, R., Xu, Z., Radhakrishnan, B., Winston, D., Sun, W., Persson, K. A., & Ong, S. P.
- Venue
- Scientific Data
- Published
- 2016-09-13
- Volume
- 3
- Issue
- 1
- Pages
- 160080-160080
- ISSN
- 2052-4463 (ISSN-L)
- OpenAlex
- W2518696367
- Cited by
- 1,047
- References
- 52
- Type
- data paper
- Language
- en
- Open access
- gold
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: Surface energies of elemental crystals. https://app.cochat.ai/papers/10.1038/sdata.2016.80
- The paper
- Tran, R., Xu, Z., Radhakrishnan, B., Winston, D., Sun, W., Persson, K. A., & Ong, S. P. (2016). Surface energies of elemental crystals. Scientific Data. https://doi.org/10.1038/sdata.2016.80
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.
