Regensburg 2010 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 32: Poster I: Group II - Oxides

HL 32.1: Poster

Dienstag, 23. März 2010, 18:30–20:30, Poster D1

Parameter-free calculations of electronic properties and optical transitions of MgO, ZnO, and CdO — •André Schleife, Claudia Rödl, Frank Fuchs, and Friedhelm Bechstedt — Institut für Festkörpertheorie und -optik, Jena, Germany

With the computational capabilities that are available nowadays it is possible to drive modern parameter-free calculations towards predictive accuracy. This development made ab-initio methods an inevitable tool for materials science when experimental access is impossible, e.g., for non-equilibrium crystal structures.

In our calculations for three important oxide materials we employ the nonlocal hybrid HSE03 functional as approximation to exchange and correlation, even including spin-orbit coupling. Quasiparticle energies are calculated by means of Hedin’s GW approximation, involving screening of the electron-electron interaction from the fully frequency-dependent dielectric function.

This sophisticated approach is used to derive unknown quantities for MgO, CdO, and ZnO in the wurtzite structure: fundamental gaps, effective electron and hole masses, crystal-field and spin-orbit splittings, optical transition matrix elements, and even exciton binding energies. Chemical trends are pointed out.