Berlin 2008 – scientific programme

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DF: Fachverband Dielektrische Festkörper

DF 9: Poster

DF 9.16: Poster

Tuesday, February 26, 2008, 15:00–18:00, Poster G

First-principles investigation of thin ATiO₃ films with stacking faults — •Kourosh Rahmanizadeh, Gustav Bihlmayer, and Stefan Blügel — Institut für Festkörperforschung, Forschungszentrum Jülich, 52425 Jülich, Germany

The ferroelectric polarization is a fundamental quantity which is used for the realization of nanoelectronic devices applicable in information technology. Experimental studies have shown that defects and stacking faults play an important role in ferroelectric materials. Employing density functional theory calculations based on the full-potential linearized augmented planewave (FLAPW) method as realized in the FLEUR code (www.flapw.de), we study the polarization of thin films of the perovskite ATiO₃ compounds PbTiO₃ and BaTiO₃. Both AO-terminated and TiO₂-terminated surfaces with the polarization in the film plane or perpendicular to the surface are considered. We present studies on the applicability of different exchange-correlation potentials and first results on the influence of stacking faults at the surfaces on the ferroelectric polarization in these compounds.