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Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation
Abstract
A density-functional-based theory is developed for calculation of the total energy and pressure of random substitutional alloys within the Korringa-Kohn-Rostoker coherent-potential approximation. The theory is used to calculate the concentration variation of the equilibrium lattice spacing of $\ensuremath{\alpha}$-phase ${\mathrm{Cu}}_{c}{\mathrm{Zn}}_{1\ensuremath{-}c}$ alloys. We find, in agreement with experiment, that the variation is almost linear and that it deviates from Vegard's rule.
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Citations
Cited by
Modified Broyden’s method for accelerating convergence in self-consistent calculations
Johnson, D. D. (1988) · Physical Review B · doi:10.1103/physrevb.38.12807 · Cited by 593
Self-citationJin, K., Sales, B. C., Stocks, G. M., Samolyuk, G. D., Daene, M., Weber, W. J., Zhang, Y., & Bei, H. (2016) · Scientific Reports · doi:10.1038/srep20159 · Cited by 258
Self-citationCompetition between ferromagnetism and antiferromagnetism in FePt
Brown, G., Kraczek, B., Janotti, A., Schulthess, T. C., Stocks, G. M., & Johnson, D. D. (2003) · Physical Review B · doi:10.1103/physrevb.68.052405 · Cited by 86
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Metadata
- Authors
- Johnson, D. D., Nicholson, D. M., Pinski, F. J., Gyorffy, B. L., & Stocks, G. M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1986-05-12
- Volume
- 56
- Issue
- 19
- Pages
- 2088-2091
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2035105599
- Cited by
- 249
- References
- 0
- FWCI
- 29.29
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation. https://app.cochat.ai/papers/10.1103/physrevlett.56.2088
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- Johnson, D. D., Nicholson, D. M., Pinski, F. J., Gyorffy, B. L., & Stocks, G. M. (1986). Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation. Physical Review Letters. https://doi.org/10.1103/physrevlett.56.2088
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