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Open AccessArticle

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

Department of Physics, University of York, Heslington, York YO10 5DD, UK
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Author to whom correspondence should be addressed.
Crystals 2019, 9(9), 439; https://doi.org/10.3390/cryst9090439
Received: 15 July 2019 / Revised: 13 August 2019 / Accepted: 16 August 2019 / Published: 23 August 2019
(This article belongs to the Special Issue First-Principles Prediction of Structures and Properties in Crystals)
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. View Full-Text
Keywords: structure prediction; magnetic materials; genetic algorithm; global optimisation; ab initio; DFT; structural fingerprint; magnetic Lennard–Jones; Heusler alloy; half-Heusler alloy structure prediction; magnetic materials; genetic algorithm; global optimisation; ab initio; DFT; structural fingerprint; magnetic Lennard–Jones; Heusler alloy; half-Heusler alloy
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MDPI and ACS Style

Higgins, E.J.; Hasnip, P.J.; Probert, M.I. Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm. Crystals 2019, 9, 439.

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