| Autor: |
Edward J. Higgins, Phil J. Hasnip, Matt I.J. Probert |
| Jazyk: |
angličtina |
| Rok vydání: |
2019 |
| Předmět: |
|
| Zdroj: |
Crystals, Vol 9, Iss 9, p 439 (2019) |
| Druh dokumentu: |
article |
| ISSN: |
2073-4352 |
| DOI: |
10.3390/cryst9090439 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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