The structural and thermodynamical properties of GaxIn1-xP solid solutions are studied using Monte Carlo simulations based on density-functional perturbation theory. The free-standing alloy displays a model random behavior, with a miscibility gap below approximately 820 K. In samples grown on a GaAs (001) substrate, the resulting epitaxial strain stabilizes various ordered phases which give rise to a rich phase diagram below approximately 230 K. Among these phases, the chalcopyrite is dominant for x = 0.5, and two new, more complex, stable phases have been identified at different concentrations.
Structure and phase stability of GaxIn1−xP solid solutions from computational alchemy / Marzari, N.; De Gironcoli, S.; Baroni, S.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 72:25(1994), pp. 4001-4004. [10.1103/PhysRevLett.72.4001]
Structure and phase stability of GaxIn1−xP solid solutions from computational alchemy
Marzari, N.;De Gironcoli, S.;Baroni, S.
1994-01-01
Abstract
The structural and thermodynamical properties of GaxIn1-xP solid solutions are studied using Monte Carlo simulations based on density-functional perturbation theory. The free-standing alloy displays a model random behavior, with a miscibility gap below approximately 820 K. In samples grown on a GaAs (001) substrate, the resulting epitaxial strain stabilizes various ordered phases which give rise to a rich phase diagram below approximately 230 K. Among these phases, the chalcopyrite is dominant for x = 0.5, and two new, more complex, stable phases have been identified at different concentrations.| File | Dimensione | Formato | |
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