zinc oxide: connecting theory and experiment

Zinc oxide (ZnO) is a material with a great variety of industrial applications including high heat capacity, thermal conductivity and temperature stability. Clearly, it would be of great importance to find new stable and/or metastable modifications of zinc oxide, and investigate the influence of pressure and/or temperature on these structures, and try to connect theoretical results to experimental observations. In order to reach this goal, we performed several research studies, using modern theoretical methods. We have predicted possible crystal structures for ZnO using simulated annealing (SA), followed by investigations of the barrier structure using the threshold algorithm (TA). Finally, we have performed calculations using the prescribed path algorithm (PP), where connections between experimental structures on the energy landscape, and in particular transition states, were investigated in detail. The results were in good agreement with previous theoretical and experimental observations, where available, and we have found several additional (meta)stable modifications at standard, elevated and negative pressures. Furthermore, we were able to gain new insight into synthesis conditions for the various ZnO modifications and to connect our results to the actual synthesis and transformation routes.