CADEM: Calculate X-ray diffraction of epitaxial multilayers

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.This article presents a powerful yet simple program, based on the general one-dimensional kinematic X-ray diffraction (XRD) 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.