The DOI matches its Crossref record; 59 of the 59 references it cites were found in a registry or an index.
Gap renormalization of molecular crystals from density-functional theory
Abstract
Fundamental gap renormalization due to electronic polarization is a basic phenomenon in molecular crystals. Despite its ubiquity and importance, all conventional approaches within density-functional theory completely fail to capture it, even qualitatively. Here, we present a new screened range-separated hybrid functional, which, through judicious introduction of the scalar dielectric constant, quantitatively captures polarization-induced gap renormalization, as demonstrated on the prototypical organic molecular crystals of benzene, pentacene, and C${}_{60}$. This functional is predictive, as it contains system-specific adjustable parameters that are determined from first principles, rather than from empirical considerations.
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Cited by
Understanding band gaps of solids in generalized Kohn–Sham theory
Perdew, J. P., Yang, W., Burke, K., Yang, Z., Gross, E. K. U., Scheffler, M., Scuseria, G. E., Henderson, T. M., Zhang, I. Y., Ruzsinszky, A., et al. (2017) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1621352114 · Cited by 616
Refaely-Abramson, S., Jain, M., Sharifzadeh, S., Neaton, J. B., & Kronik, L. (2015) · Physical Review B · doi:10.1103/physrevb.92.081204 · Cited by 258
Self-citationHan, H., & Kim, E.-G. (2019) · Chemistry of Materials · doi:10.1021/acs.chemmater.9b01364 · Cited by 17
Metadata
- Authors
- Refaely-Abramson, S., Sharifzadeh, S., Jain, M., Baer, R., Neaton, J. B., & Kronik, L.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2013-08-30
- Volume
- 88
- Issue
- 8
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2242498679
- Cited by
- 309
- References
- 59
- FWCI
- 10.11
- Type
- journal article
- Language
- en
- Open access
- closed
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