Journal
CRYSTALS
Volume 9, Issue 9, Pages -Publisher
MDPI
DOI: 10.3390/cryst9090439
Keywords
structure prediction; magnetic materials; genetic algorithm; global optimisation; ab initio; DFT; structural fingerprint; magnetic Lennard-Jones; Heusler alloy; half-Heusler alloy
Funding
- EPSRC under the DTA scheme
- UKCP under EPSRC grant [EP/P022561/1]
- EPSRC [EP/R025770/1]
- EPSRC [EP/P022561/1, EP/R025770/1] Funding Source: UKRI
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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.
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