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Ab initio calculation of phonon dispersions in II-VI semiconductors
Abstract
The vibrational properties of ZnSe, ZnTe, CdSe, and CdTe are determined by density-functional perturbation theory. To this end we have generalized this method so as to explicitly account for the nonlinear core correction to the exchange and correlation energy of systems treated with pseudopotentials. Furthermore, we have implemented a method to enhance the transferability of pseudopotentials of group-II atoms with shallow d electrons frozen in the core. The accuracy obtained in this way is similar to that previously achieved for elemental and III-V semiconductors.
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Citations
Cited by
Gonze, X., & Lee, C. (1997) · Physical Review B · doi:10.1103/physrevb.55.10355 · Cited by 3,412
Intrinsic lattice thermal conductivity of semiconductors from first principles
Broido, D. A., Malorny, M., Birner, G., Mingo, N., & Stewart, D. A. (2007) · Applied Physics Letters · doi:10.1063/1.2822891 · Cited by 978
Adiabatic density-functional perturbation theory
Gonze, X. (1995) · Physical Review A · doi:10.1103/physreva.52.1096 · Cited by 667
Coherent Phonon Heat Conduction in Superlattices
Luckyanova, M. N., Garg, J., Esfarjani, K., Jandl, A., Bulsara, M. T., Schmidt, A. J., Minnich, A. J., Chen, S., Dresselhaus, M. S., Ren, Z., et al. (2012) · Science · doi:10.1126/science.1225549 · Cited by 630
Thermal conductivity of bulk and nanowire Mg2SixSn1−xalloys from first principles
Li, W., Lindsay, L., Broido, D. A., Stewart, D. A., & Mingo, N. (2012) · Physical Review B · doi:10.1103/physrevb.86.174307 · Cited by 616
Metadata
- Authors
- Dal Corso, A., Baroni, S., Resta, R., & de Gironcoli, S.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1993-02-15
- Volume
- 47
- Issue
- 7
- Pages
- 3588-3592
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2033396722
- Cited by
- 248
- References
- 0
- FWCI
- 8.59
- Type
- journal article
- Language
- en
- Open access
- closed
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- Dal Corso, A., Baroni, S., Resta, R., & de Gironcoli, S. (1993). Ab initio calculation of phonon dispersions in II-VI semiconductors. Physical Review B. https://doi.org/10.1103/physrevb.47.3588
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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