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Optical properties of semiconductors using projector-augmented waves
Abstract
The frozen-core projector-augmented wave (PAW) method is applied to construct all-electron valence wave functions from non-norm-conserving pseudo wave functions and atomic functions. The use of all-electron wave functions possesses the advantage that no nonlocal contributions to the optical transition operator have to be taken into account. In addition, the more accurate description of the wave functions in the core region improves the quality of the calculated spectra compared to those obtained from a pseudopotential approach. We demonstrate the accuracy of the PAW approach by comparing optical spectra of several semiconductors with those obtained employing a full all-electron method or norm-conserving pseudopotentials.
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Cites
Full-potential, linearized augmented plane wave programs for crystalline systems
Blaha, P., Schwarz, K., Sorantin, P., & Trickey, S. B. (1990) · Computer Physics Communications · doi:10.1016/0010-4655(90)90187-6 · Cited by 3,592
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First-principles study of ground- and excited-state properties ofMgO,ZnO, andCdOpolymorphs
Schleife, A., Fuchs, F., Furthmüller, J., & Bechstedt, F. (2006) · Physical Review B · doi:10.1103/physrevb.73.245212 · Cited by 411
Self-citationElectronic structure and optical properties ofZnX(X=O,S, Se, Te): A density functional study
Karazhanov, S. Z., Ravindran, P., Kjekshus, A., Fjellvåg, H., & Svensson, B. G. (2007) · Physical Review B · doi:10.1103/physrevb.75.155104 · Cited by 266
Metadata
- Authors
- Adolph, B., Furthmüller, J., & Bechstedt, F.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2001-03-12
- Volume
- 63
- Issue
- 12
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2081838507
- Cited by
- 293
- References
- 1
- FWCI
- 6.13
- Type
- journal article
- Language
- en
- Open access
- closed
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