Skip to the content

Effect of H on the crystalline and magnetic structures of the YCo3-H(D) system. I. YCo3 from neutron powder diffraction and first-principles calculations

Cui, X-Y, Liu, J, Georgiev, PA, Morrison, I, Ross, DK, Roberts, M, Anderson, KA, Telling, M and Fort, D 2007, 'Effect of H on the crystalline and magnetic structures of the YCo3-H(D) system. I. YCo3 from neutron powder diffraction and first-principles calculations' , Physical Review B (PRB), 76 (1) , pp. 184443-184454.

[img]
Preview
PDF - Published Version
Download (292kB) | Preview

    Abstract

    This paper reports investigations into the influence of hydrogen on the magnetic properties of the YCo3-H system. We report results on the magnetic structure and magnetic transitions of YCo3 using a combination of neutron powder diffraction measurements and first-principles full potential augmented plane wave + local orbital calculations under the generalized gradient approximation. The ferromagnetic and ferrimagnetic structures are examined on an equal footing. However, we identify that, no matter which structure is used as the starting point, the neutron diffraction data always refines down to the ferrimagnetic structure with the Co2 atoms having antiparallel spins. In the ab initio calculations, the inclusion of spin-orbit coupling is found to be important in the prediction of the correct magnetic ground state. Here, the results suggest that, for zero external field and sufficiently low temperatures, the spin arrangement of YCo3 is ferrimagnetic rather than ferromagnetic as previously believed. The fixed spin moment calculation technique has been employed to understand the two successive field-induced magnetic transitions observed in previous magnetization measurements under increasing ultrahigh magnetic fields. We find that the magnetic transitions start from the ferrimagnetic phase �0.61�B/Co� and terminate with the ferromagnetic phase �1.16�B/Co�, while the spin on the Co2 atoms progressively changes from antiparallel ferrimagnetic to paramagnetic and then to ferromagnetic. Our neutron diffraction measurements, ab initio calculations, and the high field magnetization measurements are thus entirely self-consistent.

    Item Type: Article
    Themes: Subjects / Themes > Q Science
    Subjects outside of the University Themes
    Schools: Colleges and Schools > College of Science & Technology
    Colleges and Schools > College of Science & Technology > School of Computing, Science and Engineering
    Colleges and Schools > College of Science & Technology > School of Computing, Science and Engineering > Materials & Physics Research Centre
    Journal or Publication Title: Physical Review B (PRB)
    Publisher: American Physical Society
    Refereed: Yes
    ISSN: 1098-0121
    Depositing User: Prof D. Keith Ross
    Date Deposited: 25 Nov 2010 18:15
    Last Modified: 20 Aug 2013 17:42
    URI: http://usir.salford.ac.uk/id/eprint/12132

    Actions (login required)

    Edit record (repository staff only)

    Downloads per month over past year

    View more statistics