title: Phase stability of ZnO from first-principles calculations (abstract only).
abstract: First-principles calculations of the phonon dispersion relations and the phonon density of states for ZnO polymorphs: wurtzite, zinc-blende, rocksalt structures, and as yet the experimentally undiscovered CsCl structure, are presented. All the phases were exposed to pressures ranging from 0 to 20 GPa. The pressure-temperature phase diagram of ZnO was constructed and compared to experimental data, where available.
authors.affiliation: Faculty of Physics, Warsaw University of Technology, Warszawa, Poland. Interdisciplinary Centre for Materials Modelling, Warsaw University, Warszawa, Poland.
authors.forename: Jan
authors.initials: J
authors.lastname: Wröbel
authors.forename: Jacek
authors.initials: J
authors.lastname: Piechota