The DOI matches its Crossref record; 38 of the 38 references it cites were found in a registry or an index.
Efficient Band Gap Prediction for Solids
Open accessAbstract
An efficient method for the prediction of fundamental band gaps in solids using density functional theory (DFT) is proposed. Generalizing the Delta self-consistent-field (ΔSCF) method to infinite solids, the Δ-sol method is based on total-energy differences and derived from dielectric screening properties of electrons. Using local and semilocal exchange-correlation functionals (local density and generalized gradient approximations), we demonstrate a 70% reduction of mean absolute errors compared to Kohn-Sham gaps on over 100 compounds with experimental gaps of 0.5-4 eV, at computational costs similar to typical DFT calculations.
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Cites
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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-citationWide Band Gap Chalcogenide Semiconductors
Woods-Robinson, R., Han, Y., Zhang, H., Ablekim, T., Khan, I., Persson, K. A., & Zakutayev, A. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00600 · Cited by 513
Kapilashrami, M., Zhang, Y., Liu, Y.-S., Hagfeldt, A., & Guo, J. (2014) · Chemical Reviews · doi:10.1021/cr5000893 · Cited by 508
Electronic Structure of Atomically Precise Graphene Nanoribbons
Ruffieux, P., Cai, J., Plumb, N. C., Patthey, L., Prezzi, D., Ferretti, A., Molinari, E., Feng, X., Müllen, K., Pignedoli, C. A., et al. (2012) · ACS Nano · doi:10.1021/nn3021376 · Cited by 494
Sendek, A. D., Yang, Q., Cubuk, E. D., Duerloo, K.-A. N., Cui, Y., & Reed, E. J. (2017) · Energy & Environmental Science · doi:10.1039/c6ee02697d · Cited by 448
Metadata
- Authors
- Chan, M. K. Y., & Ceder, G.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2010-11-05
- Volume
- 105
- Issue
- 19
- Pages
- 196403-196403
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1980126365
- Cited by
- 494
- References
- 38
- FWCI
- 9.13
- Type
- journal article
- Language
- en
- Open access
- bronze
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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.
