Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations

TL;DR

This study uses adaptive genetic algorithms and first-principles calculations to predict low-energy structures of iron silicide, revealing potential candidates for rare-earth-free permanent magnets.

Contribution

It introduces a systematic approach combining genetic algorithms and first-principles calculations to explore iron silicide structures and their magnetic properties.

Findings

36 low-energy structures identified within 50 meV/atom

Some structures are promising for rare-earth-free magnets

11 structures within 20 meV of the convex hull

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.