Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 81: [MA] Surface magnetism IV
O 81.6: Vortrag
Donnerstag, 17. März 2011, 16:30–16:45, HSZ 103
Adsorbate-Dependent Changes in the Surface Magnetization of TiO2 terminated SrTiO3 Surface from Ab-Initio Calculations — •Waheed A. Adeagbo, Guntram Fischer, and Wolfram Hergert — University of Halle, Halle, Germany
Motivated by a recent experiment by Khalid et al. [1], in which the surface magnetization of STO was increased (weakened) after ultrasonic cleaning in ethanol (acetone), we have studied the magnetic moment formation of the TiO2 terminated STO surface.
For this we have considered the perfect surface as well as one containing an O vacancy or a Ti vacancy. Both of the latter are found to be magnetic, whereas the perfect surface is non-magnetic. Furthermore, we have investigated how the adsorption of the ethanol or acetone influences the results calculated above. We find that the two adsorbates affect the magnetization of the Ti vacancy differently.
Our results are compared to the experimental ones. The calculated observed effects are robust with respect to LDA+U correlation corrections applied to the Ti 3d orbitals.
[1] M. Khalid et al., Phys. Rev. B 81, 214414 (2010)