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Quasiparticle Band Gap of ZnO: High Accuracy from the ConventionalG0W0Approach
Abstract
Contrary to previous reports, we show that the conventional GW (the so-called G⁰W⁰) approximation can be used to calculate accurately the experimental band gap (∼3.6 eV) of ZnO. The widely discussed underestimate of the quasiparticle gap of ZnO within the GW method is a result of an inadequate treatment of the semicore electrons and the slow and nonuniform convergence in the calculation of the Coulomb-hole self-energy in previous studies. In addition, an assumed small kinetic energy cutoff for the dielectric matrix may result in a false convergence behavior for the quasiparticle self-energy.
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Citations
Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
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
Self-citationThe GW-Method for Quantum Chemistry Applications: Theory and Implementation
van Setten, M. J., Weigend, F., & Evers, F. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct300648t · Cited by 284
Linear Scaling of the Exciton Binding Energy versus the Band Gap of Two-Dimensional Materials
Choi, J.-H., Cui, P., Lan, H., & Zhang, Z. (2015) · Physical Review Letters · doi:10.1103/physrevlett.115.066403 · Cited by 258
Metadata
- Authors
- Shih, B.-C., Xue, Y., Zhang, P., Cohen, M. L., & Louie, S. G.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2010-09-27
- Volume
- 105
- Issue
- 14
- Pages
- 146401-146401
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2082727086
- Cited by
- 249
- References
- 1
- FWCI
- 8.96
- Type
- journal article
- Language
- en
- Open access
- closed
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- Shih, B.-C., Xue, Y., Zhang, P., Cohen, M. L., & Louie, S. G. (2010). Quasiparticle Band Gap of ZnO: High Accuracy from the ConventionalG0W0Approach. Physical Review Letters. https://doi.org/10.1103/physrevlett.105.146401
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