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

Structures, phase transitions, and magnetic properties of Co3Si from first-principles calculations Co3Si was recently reported to exhibit remarkable magnetic properties in the nanoparticle form [B. Balasubramanian , Appl. Phys. Lett. 108, 152406 (2016)]10.1063/1.4945987, 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

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

Preview Only

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

Abstract

Co3Si was recently reported to exhibit remarkable magnetic properties in the nanoparticle form [B. Balasubramanian , Appl. Phys. Lett. 108, 152406 (2016)]10.1063/1.4945987, 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.
Loading next page...
 
/lp/aps_physical/structures-phase-transitions-and-magnetic-properties-of-co3si-from-DCnCrr9NbG
Publisher
American Physical Society (APS)
Copyright
Copyright © ©2017 American Physical Society
ISSN
1098-0121
eISSN
1550-235X
D.O.I.
10.1103/PhysRevB.96.024422
Publisher site
See Article on Publisher Site

Abstract

Co3Si was recently reported to exhibit remarkable magnetic properties in the nanoparticle form [B. Balasubramanian , Appl. Phys. Lett. 108, 152406 (2016)]10.1063/1.4945987, 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.

Journal

Physical Review BAmerican Physical Society (APS)

Published: Jul 14, 2017

There are no references for this article.

Sorry, we don’t have permission to share this article on DeepDyve,
but here are related articles that you can start reading right now:

Explore the DeepDyve Library

Search

Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly

Organize

Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.

Access

Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve

Freelancer

DeepDyve

Pro

Price

FREE

$49/month
$360/year

Save searches from
Google Scholar,
PubMed

Create lists to
organize your research

Export lists, citations

Read DeepDyve articles

Abstract access only

Unlimited access to over
18 million full-text articles

Print

20 pages / month

PDF Discount

20% off