Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

@inproceedings{Zagorac2011StructurePF,
  title={Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes},
  author={Dejan Zagorac and J. C. Sch{\"o}n and K. Doll and Martin Jansen},
  year={2011}
}
An important issue in modern solid state chemistry is the development of a general methodology to predict the possible (meta)-stable modifications of a solid. This requires the global exploration of the energy landscape of the chemical system, since each stable phase corresponds to a locally ergodic region of the landscape. The global search in the lead sulfide system has been performed with simulated annealing on the ab initio level, while zinc oxide was studied with an empirical potential… CONTINUE READING