Higgins, Edward James, Hasnip, Philip James orcid.org/0000-0002-4314-4093 and Probert, Matthew Ian James orcid.org/0000-0002-1130-9316 (2019) Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm. Crystals. 439. ISSN 2073-4352
Abstract
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2019, The Author(s). |
Keywords: | STRUCTURE PREDICTION,half-Heusler alloy,Heusler alloy,magnetic Lennard–Jones,structural fingerprint,DFT,ab initio,global optimisation,GENETIC ALGORITHM,magnetic materials |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Funding Information: | Funder Grant number EPSRC EP/P022561/1 |
Depositing User: | Pure (York) |
Date Deposited: | 16 Sep 2019 08:10 |
Last Modified: | 05 Jan 2025 00:24 |
Published Version: | https://doi.org/10.3390/cryst9090439 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.3390/cryst9090439 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:150838 |