Berlin 2008 – wissenschaftliches Programm

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SYNF: Symposium Ferroic materials and novel functionalities

SYNF 3: Ferroic materials and novel functionalities III - Poster (joined by O posters)

SYNF 3.3: Poster

Dienstag, 26. Februar 2008, 18:30–19:30, Poster F

Hybrid-functional applied to a model ferroelectric: SrTiO₃ — •Roman Wahl — University of Vienna, Sensengasse 8/12, 1090 Vienna, Austria

The structural, electronic and phonon properties of the cubic and tetragonal phase of SrTiO₃ are studied from ab initio. The calculations are performed in the pseudopotential DFT framework using the local density approximation (LDA), gradient corrected functionals (PBE, PBEsol) and hybrid functionals (HSE03) as implemented in the Vienna ab initio simulation package (VASP). Due to the large variation of theoretical predictions for the frequency of the F_1u (Γ₁₅) zone-center phonon mode (100i - 64 cm⁻¹) special attention is put on this particular mode and its volume dependency.