Structural properties of ZnO polymorphs

Jan Wróbel 1Jacek Piechota 2

1. Warsaw University of Technology, Faculty of Physics, Koszykowa 75, Warszawa 00-662, Poland
2. Warsaw University, Interdisciplinary Centre for Materials Modelling (ICMM), Pawinskiego 5a, Warszawa 02-106, Poland

Abstract

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 undiscovered CsCl-structure. The elastic behaviour and the stability of the structures are investigated and compared to experimental data, where available.

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Presentation: Poster at E-MRS Fall Meeting 2006, Symposium F, by Jan Wróbel
See On-line Journal of E-MRS Fall Meeting 2006

Submitted: 2006-05-15 20:10
Revised:   2009-06-07 00:44
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