Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm

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We introduce a number of extensions and enhancements to a genetic algorithm for crystal structure prediction, to make it suitable to study magnetic systems. The coupling between magnetic properties and crystal structure means that it is essential to take a holistic approach, and we present for the first time, a genetic algorithm that performs a simultaneous global optimisation of both magnetic structure and crystal structure. We first illustrate the power of this approach on a novel test system—the magnetic Lennard–Jones potential—which we define. Then we study the complex interface structures found at the junction of a Heusler alloy and a semiconductor substrate as found in a proposed spintronic device and show the impact of the magnetic interface structure on the device performance.
Original languageEnglish
Article number439
Number of pages19
Issue number9
Publication statusPublished - 23 Aug 2019

Bibliographical note

© 2019, The Author(s).


  • half-Heusler alloy
  • Heusler alloy
  • magnetic Lennard–Jones
  • structural fingerprint
  • DFT
  • ab initio
  • global optimisation
  • magnetic materials

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