SurfaceScience21 – scientific programme
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O: Fachverband Oberflächenphysik
O 9: Poster Session I: New methods I
O 9.5: Poster
Monday, March 1, 2021, 10:30–12:30, P
Vienna Package for TensErLEED: A new environment for analysis and calculation of LEED I(V) data — •Florian Kraushofer1, Michael Schmid1, Tilman Kißlinger2, Ulrike Diebold1, Lutz Hammer2, and Michele Riva1 — 1TU Wien, Vienna, Austria — 2FAU Erlangen-Nürnberg, Erlangen, Germany
Low-Energy Electron Diffraction (LEED) is a structure-sensitive technique commonly available in most surface science laboratories. Beyond the usual application as a tool to determine periodicity and degree of order of a surface phase, the method also gives access to the surface’s crystallographic structure via a quantitative analysis of the modulation of beam intensities as a function of electron energy (LEED I(V)). This, however, requires complex full-dynamical intensity calculations as well as a time-consuming optimization of structural parameters minimizing the deviation between experimental and calculated I(V) curves. The Erlangen program package TensErLEED [1] readily performs this task, but its required user input is almost prohibitively complex.
We show that for most cases, the necessary TensErLEED input can be generated automatically by combining a handful of user parameters and a structure file in a standard format. Based on this, we introduce the new "Vienna Package for TensErLEED" (ViPErLEED), which greatly simplifies the code application and substantially reduces the amount of work and potential for errors, even for experienced users. The package is completed by a versatile utility for extracting experimental I(V) spectra from a LEED video or stack of images.
[1] V. Blum, and K. Heinz, Comput. Phys. Commun. 134, 392 (2001).