Abstract

InteractiveXRDFit is a custom-made MATLAB program that calculates the X-ray diffracted intensity for oxide thin films and heterostructures based on a library of inorganic materials.

Highlights

  • With recent advances in deposition techniques, artificial materials can be produced with atomic scale control, creating new functional materials with tailored electronic properties

  • An important part of the program is dedicated to the graphical user interface (GUI) providing point-and-click control of the program, so that the user can run the application with no need to learn the MATLAB language or type commands

  • The program InteractiveXRDFit was developed to answer the need for users to simulate rapidly the (00L) diffractogram of heterostructures combining different materials grown on different substrates

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Summary

Introduction

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. Most crystal-growth laboratories are equipped with X-ray diffractometers, standard instruments that are relatively inexpensive, fast and non-invasive. This paper describes the program, how to use it and how it is constructed, with an example for illustration

Technical details
The fit display
XRD measurement geometry
Atomic scattering factors
Structure factors
Scattering amplitude and scattered intensity
Program organization
Program limitations and future developments
Example: constant versus depth-varying c-axis value
Conclusions
Funding information

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