You are here

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

TitleStructures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations
Publication TypeJournal Article
Year of Publication2018
AuthorsYang, ZJ, Wu, SQ, Zhao, X, Nguyen, MC, Yu, S, Wen, TQ, Tang, L, Li, FX, Ho, KM, Wang, CZ
JournalJournal of Applied Physics
Volume124
Pagination073901
Date Published08
Type of ArticleArticle
ISBN Number0021-8979
Accession NumberWOS:000442423800010
Keywordsab-initio data, effective potentials, metals, physics, thin-films, total-energy calculations, wave basis-set
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. Published by AIP Publishing.

DOI10.1063/1.5036992
Custom 1

Exploratory Theory

Alternate JournalJ. Appl. Phys.