Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 83: [MA] Focussed Session "X-ray absorption spectra - state of the art of theory and experiment" (jointly with DS, HL, MM, O)
O 83.7: Vortrag
Donnerstag, 17. März 2011, 18:20–18:40, HSZ 403
Ab initio study of surface and interface effects on XANES and XMCD of Fe/BaTiO3 systems — •Stephan Borek1, Angelika Chassé1, Remya Kunjuveettil Govind1, Vasili Hari Babu2, Federica Bondino3, Martin Trautmann1, Marco Malvestuto3, Karl-Michael Schindler1, Reinhard Denecke2, Igor Maznichenko1, and Arthur Ernst4 — 1Institute of Physics, Martin-Luther-University Halle-Wittenberg, Germany — 2Wilhelm-Ostwald Institute for Physical and Theoretical Chemistry, University Leipzig, Germany — 3IOM CNR, Laboratorio Nazionale TASC, Area Science Park, Basovizza, Italy — 4Max-Planck-Institut für Mikrostrukturphysik Halle
The aim of our work is the spectroscopic characterization of multiferroic heterostructures by means of x-ray absorption spectroscopy (XAS). Starting form first-principles calculations of bulk BaTiO3 (BTO) the influence of surface and surface termination of BTO on x-ray absorption near edge structure (XANES) and x-ray magnetic circular dichroism (XMCD) is studied for different edges in BTO. In the case of iron layers on BTO, effects at the interface and of layer thickness on XANES and XMCD are considered by means of layer-resolved contributions within a multi-code approach. Calculations are shown in dependence on the direction of polarization of ferroelectric BTO (tetragonal phase). The calculated results are compared to experimental data.