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

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 f...

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Bibliographic Details

Published in:	Crystals
Main Authors:	Edward J. Higgins, Phil J. Hasnip, Matt I.J. Probert
Format:	Article
Language:	English
Published:	MDPI AG 2019-08-01
Subjects:	structure prediction magnetic materials genetic algorithm global optimisation ab initio DFT structural fingerprint magnetic Lennard–Jones Heusler alloy half-Heusler alloy
Online Access:	https://www.mdpi.com/2073-4352/9/9/439