Regensburg 2010 – scientific programme

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O: Fachverband Oberflächenphysik

O 59: Poster Session II (Nanostructures at surfaces: Dots, particles, clusters; Nanostructures at surfaces: arrays; Nanostructures at surfaces: Wires, tubes; Nanostructures at surfaces: Other; Plasmonics and nanooptics; Metal substrates: Epitaxy and growth; Metal substrates: Solid-liquid interfaces; Metal substrates: Adsoprtion of organic / bio molecules; Metal substrates: Adsoprtion of inorganic molecules; Metal substrates: Adsoprtion of O and/or H; Metal substrates: Clean surfaces; Density functional theory and beyond for real materials)

O 59.116: Poster

Wednesday, March 24, 2010, 17:45–20:30, Poster B1

Optical spectra of AlN and CaO from first principles — •Arthur Riefer, Frank Fuchs, André Schleife, and Friedhelm Bechstedt — Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, Germany

Modern ab-initio calculations can nowadays reliably predict the optical and electronic properties of semiconductors and insulators, also for non-equilibrium crystal structures. Recently, AlN has been grown and characterized by optical ellipsometry also in the unfavored zincblende structure. Therefore, we compute the electronic and optical properties for the zincblende and wurtzite polytype from first principles. Further we investigate the experimentally well studied CaO employing the same approach. More precisely we compute the band structure and its key quantities by applying quasiparticle corrections to the results of a self-consistent calculation using the nonlocal hybrid HSE03 functional as approximation to exchange and correlation. Based on the so obtained electronic structure the optical properties including electron-hole attraction and local field effects are calculated. The so computed optical spectra and exciton-binding energies are analyzed and compared to available experimental data.