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Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation
Abstract
We present a computationally efficient scheme to calculate the optical absorption of insulators from first principles, including the electron-hole interaction. Excited states of the solid are chosen to consist of single electron-hole pairs. The electron-hole interaction is statically screened using a model dielectric function. Only two pieces of input are required, the crystal structure of the material and the macroscopic dielectric constant. We apply this scheme to two wide-gap insulators, LiF and MgO, and obtain excellent agreement with experimental measurements of their UV reflectance spectra.
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Cited by
Electronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155
Deslippe, J., Samsonidze, G., Strubbe, D. A., Jain, M., Cohen, M. L., & Louie, S. G. (2012) · Computer Physics Communications · doi:10.1016/j.cpc.2011.12.006 · Cited by 991
Jiang, X., Kuklin, A. V., Baev, A., Ge, Y., Ågren, H., Zhang, H., & Prasad, P. N. (2020) · Physics Reports · doi:10.1016/j.physrep.2019.12.006 · Cited by 914
Second-order optical response in semiconductors
Sipe, J. E., & Shkrebtii, A. I. (2000) · Physical Review B · doi:10.1103/physrevb.61.5337 · Cited by 910
Recent developments in the ABINIT software package
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Metadata
- Authors
- Benedict, L. X., Shirley, E. L., & Bohn, R. B.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1998-05-18
- Volume
- 80
- Issue
- 20
- Pages
- 4514-4517
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2086869612
- Cited by
- 496
- References
- 0
- FWCI
- 15.46
- Type
- journal article
- Language
- en
- Open access
- closed
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- Benedict, L. X., Shirley, E. L., & Bohn, R. B. (1998). Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation. Physical Review Letters. https://doi.org/10.1103/physrevlett.80.4514
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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.
