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Systematization of the stable crystal structure of allAB-type binary compounds: A pseudopotential orbital-radii approach
Abstract
We discuss the role of the classical crossing points of the nonlocal density-functional atomic pseudopotentials in systematizing the crystal structures of all binary $\mathrm{AB}$ compounds (with $A\ensuremath{\ne}B$). We show how these pseudopotential radii ${{r}_{l}}$ can be used to "predict" the stable crystal structure of all known (565) binary compounds. We discuss the correlation between ${{r}_{l}}$ and semiclassical scales for bonding in solids.
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Citations
Cites
Norm-Conserving Pseudopotentials
Hamann, D. R., Schlüter, M., & Chiang, C. (1979) · Physical Review Letters · doi:10.1103/physrevlett.43.1494 · Cited by 4,511
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Review of high entropy ceramics: design, synthesis, structure and properties
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Metadata
- Authors
- Zunger, A.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1980-12-15
- Volume
- 22
- Issue
- 12
- Pages
- 5839-5872
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2004807536
- Cited by
- 284
- References
- 1
- FWCI
- 10.22
- Type
- journal article
- Language
- en
- Open access
- closed
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- Zunger, A. (1980). Systematization of the stable crystal structure of allAB-type binary compounds: A pseudopotential orbital-radii approach. Physical Review B. https://doi.org/10.1103/physrevb.22.5839
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