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Pseudopotential plane-wave calculations for ZnS
Abstract
We calculate the structural and electronic properties of cubic ZnS using a pseudopotential plane-wave method and compare the results with an all-electron linearized-augmented-plane-wave calculation. The agreement between the two electronic structure methods is excellent, and the calculated structural properties are in good agreement with the experimental results. We find that in both calculations the fundamental band gap is underestimated and that the Zn d band is less bound than in experiment. Both effects are due to the use of the local-density approximation.
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Cited by
Steric engineering of metal-halide perovskites with tunable optical band gaps
Filip, M. R., Eperon, G. E., Snaith, H. J., & Giustino, F. (2014) · Nature Communications · doi:10.1038/ncomms6757 · Cited by 1,081
Optical Properties of ZnO/ZnS and ZnO/ZnTe Heterostructures for Photovoltaic Applications
Schrier, J., Demchenko, D. O., Lin-Wang, & Alivisatos, A. P. (2007) · Nano Letters · doi:10.1021/nl071027k · Cited by 422
Metadata
- Authors
- Martins, J. L., Troullier, N., & Wei, S.-H.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1991-01-15
- Volume
- 43
- Issue
- 3
- Pages
- 2213-2217
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2083946649
- Cited by
- 158
- References
- 0
- FWCI
- 8.00
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Pseudopotential plane-wave calculations for ZnS. https://app.cochat.ai/papers/10.1103/physrevb.43.2213
- The paper
- Martins, J. L., Troullier, N., & Wei, S.-H. (1991). Pseudopotential plane-wave calculations for ZnS. Physical Review B. https://doi.org/10.1103/physrevb.43.2213
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
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