Phase stability of ZnO from first-principles calculations (abstract only)

J Phys Condens Matter. 2008 Feb 13;20(6):064220. doi: 10.1088/0953-8984/20/6/064220. Epub 2008 Jan 24.

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.