Dresden 2006 – wissenschaftliches Programm

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HL: Halbleiterphysik

HL 50: Poster II

HL 50.63: Poster

Donnerstag, 30. März 2006, 16:30–19:00, P3

Structural and Electronic Properties of ZnO and CdO polymorphs — •Andre Schleife, Frank Fuchs, and Friedhelm Bechstedt — Institut für Festkörpertheorie und -optik,
Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany

The group-II metal oxides ZnO and CdO are both of technological and fundamental interest. In recent years this led to a variety of proposed and realized applications, mainly in the field of optoelectronics. However, on the theoretical side comparably little is known about their properties.
Here we present results on the structural and electronic properties of various ZnO and CdO polymorphs in zincblende, wurtzite and rocksalt structure. We discuss the energetic stability, lattice parameters and bandstructures. The calculations are performed in the framework of generalized-gradient corrected density functional theory (DFT-GGA). The projector augmented plane wave (PAW) method is used to model the electron-ion interaction.