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High-pressure calculations of the elastic properties of ZnSx Se 1−x alloy in the virtual-crystal approximation

We report first-principles calculation results on the structural and elastic properties of ZnS x Se1−x alloy. The calculations done using density functional theory within the local density approximation and employing the virtual-crystal approximation. It is found that the lattice parameter, the phase transition pressure, and the elastic constants (and their derivative with respect to the pressure) follow a quadratic law in x.