First-Principles Calculation of Semiconductor-Alloy Phase Diagrams
- 5 January 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 58 (1), 49-52
- https://doi.org/10.1103/PhysRevLett.58.49
Abstract
Combining first-principles self-consistent local-density total-energy calculations with the cluster variation method, we calculate the phase diagram of a semiconductor alloy. It is demonstrated that inclusion of both elastic and chemical interactions in the total-energy functional leads to new features, including the appearance in the same phase diagram of ordering and phase separation, and strain stabilization of both stable and metastable ordered phases.Keywords
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