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Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge
Open accessAbstract
We demonstrate that not only the static structural properties but also the crystal stability and pressure-induced phase transformations in solids can be accurately described employing an ab initio pseudopotential method within the local-density-functional formalism. With the use of atomic numbers of constituent elements and a subset of crystal structures as the only input information, the calculated structural properties of Si and Ge are in excellent agreement with experiment.
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Citations
Cites
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Cited by
Kresse, G., & Hafner, J. (1994) · Physical Review B · doi:10.1103/physrevb.49.14251 · Cited by 23,019
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
Hybertsen, M. S., & Louie, S. G. (1986) · Physical Review B · doi:10.1103/physrevb.34.5390 · Cited by 3,963
Erratum: Modeling solid-state chemistry: Interatomic potentials for multicomponent systems
Tersoff, J. (1990) · Physical Review B · doi:10.1103/physrevb.41.3248.2 · Cited by 2,737
Pseudopotential methods in condensed matter applications
Pickett, W. E. (1989) · Computer Physics Reports · doi:10.1016/0167-7977(89)90002-6 · Cited by 915
Stresses in semiconductors:Ab initio calculations on Si, Ge, and GaAs
Nielsen, O. H., & Martin, R. M. (1985) · Physical Review B · doi:10.1103/physrevb.32.3792 · Cited by 678
Metadata
- Authors
- Yin, M. T., & Cohen, M. L.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1982-11-15
- Volume
- 26
- Issue
- 10
- Pages
- 5668-5687
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2075263387
- Cited by
- 897
- References
- 2
- FWCI
- 36.13
- Type
- journal article
- Language
- en
- Open access
- green
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- Yin, M. T., & Cohen, M. L. (1982). Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge. Physical Review B. https://doi.org/10.1103/physrevb.26.5668
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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.
