![]() (iv) Choose the parameters describing the heterostructure. ![]() They delimit the region over which the r.m.s. When loading data for comparison, two vertical green lines are displayed together with the data (in red) and the simulation (in blue). (ii) Load data to be fitted (has to be a. This paper describes the program, how to use it and how it is constructed, with an example for illustration.įrom the XRD fitting parameters panel (Fig. 1 ▸ a), the user has the following options: 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. 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 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). Indeed, most crystal-growth laboratories are equipped with X-ray diffractometers, standard instruments that are relatively inexpensive, fast and non-invasive.īased on these observations, the program InteractiveXRDFit was developed to allow the user to simulate the (00 L) diffractogram of heterostructures combining different materials grown on different substrates ( L is defined in Fig. 2). Independent of their properties, their characterization usually starts with conventional X-ray diffraction (XRD) to attest their crystalline quality. These fascinating materials can be studied with a plethora of advanced techniques. With recent advances in deposition techniques, artificial materials can be produced with atomic scale control, creating new functional materials with tailored electronic properties.
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