Structural and Electronic Properties of a Wide-gap Semiconductor Alloy: Zn_xMg_{1-x}S_ySe_{1-y}

Antonino Marco Saitta, Stefano de Gironcoli, Stefano Baroni

The structural properties of the $Z{n}_{x}M{g}_{1-x{S}_{y}S{e}_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte…