Structural properties of ZnO polymorphs

The first principles calculations by using the plane-wave pseudopotential method in the scheme of density functional theory were performed for polymorphs of ZnO: wurzite-, zinc-blende-, rocksalt-structures, and yet experimentally undiscovered CsCl-structure. The elastic behavior and the stability of the structures are investigated and compared to experimental data, where available. For each structure, electronic properties are calculated within the LDA+U approximation. (c) 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.