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Structures, phase transitions, and magnetic properties of Co3Si from first-principles calculations

TitleStructures, phase transitions, and magnetic properties of Co3Si from first-principles calculations
Publication TypeJournal Article
Year of Publication2017
AuthorsZhao, X, Yu, S, Wu, SQ, Nguyen, MC, Wang, CZ, Ho, KM
JournalPhysical Review B
Volume96
Pagination024422
Date Published07
Type of ArticleArticle
ISBN Number2469-9950
Accession NumberWOS:000405509100004
Keywordsab-initio data, anisotropy, co-si, earth permanent-magnets, effective potentials, physics, points, stability, systems, total-energy calculations, wave basis-set
Abstract

Co3Si was recently reported to exhibit remarkable magnetic properties in the nanoparticle form [B. Balasubramanian et al., Appl. Phys. Lett. 108, 152406 (2016)], yet better understanding of this material should be promoted. Here we report a study on the crystal structures of Co3Si using an adaptive genetic algorithm and discuss its electronic and magnetic properties from first-principles calculations. Several competing phases of Co3Si have been revealed from our calculations. We show that the hexagonal Co3Si structure reported in experiments has lower energy in the nonmagnetic state than in the ferromagnetic state at zero temperature. The ferromagnetic state of the hexagonal structure is dynamically unstable with imaginary phonon modes and transforms into a new orthorhombic structure, which is confirmed by our structure searches to have the lowest energy for both Co3Si and Co3Ge. Magnetic properties of the experimental hexagonal structure and the lowest-energy structures obtained from our structure searches are investigated in detail.

DOI10.1103/PhysRevB.96.024422
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Exploratory Theory