Electronic and vibrational spectroscopy of miscible MgO–ZnO ternary alloys.

The ordered structure of the MgO–ZnO alloy system is a versatile tunable optical material, which is promising for diverse optoelectronic applications. However, isovalent and isostructural alloy compositions of MgO–ZnO are generally unstable at ambient conditions. Using state-of-the-art ab initio evolutionary simulations, we predict and study the properties of stable phases of MgO–ZnO. We establish the dynamical stability of the predicted crystal structures through phonon and Raman spectroscopy. Detailed analyses of two of the most stable structures reveal highly tunable properties that could be explored for photonic and optical applications. [ABSTRACT FROM AUTHOR]