Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations
Abstract
We performed a systematic search for low-energy structures of binary iron silicide over a wide range of compositions using the crystal structure prediction method based on adaptive genetic algorithm. 36 structures with formation energies within 50 meV/atom (11 of them are within 20 meV) above the convex hull formed by experimentally known stable structures are predicted. Magnetic properties of these low-energy structures are investigated. Some of these structures can be promising candidates for rare-earth-free permanent magnet.
- Publication:
-
Journal of Applied Physics
- Pub Date:
- August 2018
- DOI:
- 10.1063/1.5036992
- arXiv:
- arXiv:1801.01004
- Bibcode:
- 2018JAP...124g3901Y
- Keywords:
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- Condensed Matter - Mesoscale and Nanoscale Physics;
- Condensed Matter - Materials Science
- E-Print:
- doi:10.1063/1.5036992