Łukasz Kokosza, Marianna Marciszko-Wiąckowska, Marek Przybylski, Zbigniew Mitura
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X-ray characterization of perovskite superlattices with the help of Monte Carlo modelling
Artificial perovskite superlattices can be examined in detail with X-ray diffraction. Experimental diffractograms contain a large number of intensity peaks and, in principle, theoretical interpretations can be carried out using a model of an ideal superlattice. However, many of the theoretical peaks do not appear in experimental patterns (or appear with strongly modified shapes). Diffraction effects for superlattices seem to be very sensitive to the presence of defects of different kinds. Therefore, it is useful to consider structural imperfections when analysing multilayers composed of perovskite oxides. We first present an idealized model of a superlattice, assuming the Bragg–Brentano geometry for X-ray measurements, and then we discuss in detail a statistical model of the superlattice structure. The practical application of the statistical approach is demonstrated for a La0.67Sr0.33MnO3/BaTiO3 superlattice.
期刊介绍：
Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
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