Regensburg 2013 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 79: Oxide Surfaces III

O 79.4: Vortrag

Donnerstag, 14. März 2013, 16:45–17:00, H45

Density functional theory study of the SrTiO₃+TiO_x (110) surface — •Marcel Hieckel¹, Florian Mittendorfer¹, Josef Redinger¹, Raimund Podloucky², Michael Weinert³, and Laurence Marks⁴ — ¹Institute of Applied Physics, Vienna University of Technology, Austria — ²Institute for Physical Chemistry, University of Vienna, Austria — ³Department of Physics, University of Wisconsin - Milwaukee, USA — ⁴Department of Materials Science and Engineering, Northwestern University, USA

Surfaces of oxide perovskites are of interest because of their intriguing physical properties. In partiuclar, growing transition metal oxid layers is of interest to design new catalysists.

We present results of density functional theory (DFT) calculations for the adsorption of TiO_x layers on SrTiO₃ (110) which were performed by VASP. For the exchange-correlation functional the generalized gradient approximation of Perdew-Burke-Ernzerhof [1] was used.

The thermodynamically stable surface structures for varying TiO_x compositions were studied to determine the phase diagram as a function of the TiO_x concentration by making use of the chemical potentials of oxygen and titanium. Scanning tunneling microscopy (STM) images are simulated within the Tersoff-Hamann approximation [2] which are compared to very recent low temperature STM experiments. Work supported by the Austrian FWF, project Nr. F4511-N16.

[1] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865(1966). [2] J. Tersoff and D. R. Hamann, Phys. Rev. B 31, 805 (1985).