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Special quasirandom structures
Abstract
Structural models used in calculations of properties of substitutionally random ${\mathit{A}}_{1\mathrm{\ensuremath{-}}\mathit{x}}$${\mathit{B}}_{\mathit{x}}$ alloys are usually constructed by randomly occupying each of the N sites of a periodic cell by A or B. We show that it is possible to design ``special quasirandom structures'' (SQS's) that mimic for small N (even N=8) the first few, physically most relevant radial correlation functions of a perfectly random structure far better than the standard technique does. We demonstrate the usefulness of these SQS's by calculating optical and thermodynamic properties of a number of semiconductor alloys in the local-density formalism.
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Cited by
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Enhanced strength and ductility in a high-entropy alloy via ordered oxygen complexes
Lei, Z., Liu, X., Wu, Y., Wang, H., Jiang, S., Wang, S., Hui, X., Wu, Y., Gault, B., Kontis, P., et al. (2018) · Nature · doi:10.1038/s41586-018-0685-y · Cited by 1,764
Efficient stochastic generation of special quasirandom structures
van de Walle, A., Tiwary, P., de Jong, M., Olmsted, D. L., Asta, M., Dick, A., Shin, D., Wang, Y., Chen, L.-Q., & Liu, Z.-K. (2013) · Calphad · doi:10.1016/j.calphad.2013.06.006 · Cited by 1,648
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Metadata
- Authors
- Zunger, A., Wei, S.-H., Ferreira, L. G., & Bernard, J. E.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1990-07-16
- Volume
- 65
- Issue
- 3
- Pages
- 353-356
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W1980370048
- Cited by
- 3,935
- References
- 0
- FWCI
- 28.61
- Type
- journal article
- Language
- en
- Open access
- closed
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- Zunger, A., Wei, S.-H., Ferreira, L. G., & Bernard, J. E. (1990). Special quasirandom structures. Physical Review Letters. https://doi.org/10.1103/physrevlett.65.353
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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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