Physics – Condensed Matter – Materials Science
Scientific paper
1997-12-10
Physics
Condensed Matter
Materials Science
5 pages, 4 postscript figures
Scientific paper
10.1103/PhysRevLett.80.4939
The structural properties of the $Zn_xMg_{1-xS_ySe_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the alloy and show that the homogeneous phase is characterized by a large amount of short-range order occurring among first-nearest neighbors. Electronic-structure calculations performed using the special quasi-random structures approach indicate that the energy gap of the alloy is rather sensitive to this short-range order.
Baroni Stefano
de Gironcoli Stefano
Saitta Antonino Marco
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