Zinc oxide: Connecting theory and experiment

Zinc oxide (ZnO) is a material with a great variety of industrial applications including high heat capacity, \udthermal conductivity and temperature stability. Clearly, it would be of great importance to find new stable \udand/or metastable modifications of zinc oxide, and investigate the influence of pressure and/or temperature \udon these structures, and try to connect theoretical results to experimental observations. In order to reach this \udgoal, we performed several research studies, using modern theoretical methods. We have predicted possible \udcrystal structures for ZnO using simulated annealing (SA), followed by investigations of the barrier structure \udusing 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\udtransition states, were investigated in detail. The results were in good agreement with previous theoretical and\udexperimental observations, where available, and we have found several additional (meta)stable modifications\udat standard, elevated and negative pressures. Furthermore, we were able to gain new insight into synthesis\udconditions for the various ZnO modifications and to connect our results to the actual synthesis and transformation routes.\u