Abstract
Epitaxial multilayers and superlattice (SL) structures are gaining increasing importance as they offer the opportunity to create artificial crystals with new functionalities. These crystals deviate from the parent bulk compounds not only in terms of the lattice constants but also in the symmetry classification, which renders calculation of their X-ray diffraction (XRD) patterns tedious. Nevertheless, XRD is essential to get information on the multilayer/SL structure such as, for example,out-of-plane lattice constants, strain relaxation and period length of the crystalline SL. This article presents a powerful yet simple program, based on the general one-dimensional kinematic X-ray diffraction theory, which calculates the XRD patterns of tailor-made multilayers and thus enables quantitative comparison of measured and calculated XRD data. As the multilayers are constructed layer by layer, the final material stack can be entirely arbitrary. Moreover, CADEM is very flexible and can be straightforwardly adapted to any material system. The source code of CADEM is available as supporting material for this article.
Highlights
Introduction and motivationWith the increasing availability and capability of layer-bylayer deposition techniques, epitaxial thin films and superlattices (SLs) consisting of different materials are widespread in scientific research
Period and the mean lattice spacing. This is because the peaks corresponding to the interface for HfNiSn (TiNiSn) and HfNiSn are no longer separated, and their X-ray diffraction (XRD) patterns exhibit one main diffraction peak instead
From these three datasets one can notice that every XRD pattern has its own characteristic features, which distinguish it from the others
Summary
With the increasing availability and capability of layer-bylayer deposition techniques, epitaxial thin films and superlattices (SLs) consisting of different materials are widespread in scientific research. For metallic type SLs, calculations based on realistic sample structures using Monte Carlo methods were demonstrated to reproduce nicely experimental diffraction patterns and could simulate the low-angle diffraction data where a dynamical calculation is needed (Gładyszewski, 1989, 1991). These codes did not find very widespread application irrespective of their power, as the degree of complexity of the modeling is proportional to the complexity of the computer code. As shown by Komar et al (2016) and Jaeger et al (2011), the HH compounds grow epitaxially on top of MgO(001) with 45 in-plane rotation
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