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Publication Detail / Abstract

C. Lichtensteiger

InteractiveXRDFit: a new tool to simulate and fit X-ray diffractograms of oxide thin films and heterostructures

published on Journal of Applied Crystallography on October 18, 2018
> Full text via publisher

With recent advances in deposition techniques, artificial materials can be produced with atomic scale control, creating new functional materials with tailored electronic properties. These fascinating materials can be studied with a plethora of advanced techniques. Independent of their properties, their characterization usually starts with conventional X-ray diffraction (XRD) to attest their crystalline quality. Indeed, most crystal-growth laboratories are equipped with X-ray diffractometers, standard instruments that are relatively inexpensive, fast and non-invasive.

Based on these observations, the program InteractiveXRDFit was developed to allow the user to simulate the (00L) diffractogram of heterostructures combining different materials grown on different substrates (L is defined in Fig. 2). The user can choose the substrate and the different materials composing a heterostructure from a long list of compounds (mainly perovskite oxides), choose between (001) or (111) substrate orientation, and play with the different structural parameters (unit-cell size and number of layers). It is possible to build a superlattice composed of up to three different materials, and to add a top and/or bottom layer (to simulate electrodes, spacers or capping layers). The simulation is quick and allows the user to compare it directly with experimental measurements, so as to give a rapid determination of the crystalline parameters of the sample.

This paper describes the program, how to use it and how it is constructed, with an example for illustration.

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