Regensburg 2010 – scientific programme

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O: Fachverband Oberflächenphysik

O 10: Methods: Electronic structure theory & Methods: other (theory)

O 10.8: Talk

Monday, March 22, 2010, 16:45–17:00, H31

Determination of structural and electronic properties of different titanates by means of XANES — •Stephan Borek¹, Remya Govind¹, Martin Trautmann¹, Franziska Steudel¹, Michael Huth¹, Liudmilla Makhova², Joachim Gräfe², Daniel Wett², Karl-Michael Schindler¹, Reinhard Denecke², and Angelika Chassé¹ — ¹Institute of Physics, Martin-Luther-University Halle-Wittenberg, Germany — ²Wilhelm-Ostwald Institute for Physical and Theoretical Chemistry, University Leipzig, Germany

Starting from SCF potentials we have calculated near edge XAS spectra on the perovskites BaTiO₃ and SrTiO₃, both in the cubic and in the tetragonal phase. The resulting spectra could be explained by comparing with the calculated DOS in terms of the dipole-approximation. It has be shown that the observed differences in the XAS spectra for the O K-edge, the Ti L_2,3-edge and the Ba and Sr M_4,5-edge, between the cubic and tetragonal phase, may be related to the differences in the calculated DOS. Furthermore we investigate the effect of iron-multilayers on the electronic, e.g. the spectroscopical properties of the different titanates, and compared our calculations with experimental results, measured on the beam-line of BESSY.