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Temperature-dependent magnetocrystalline anisotropy of rare earth/transition metal permanent magnets from first principles : the light RCo5 (R = Y, La-Gd) intermetallics
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Patrick, Christopher E. and Staunton, Julie B. (2019) Temperature-dependent magnetocrystalline anisotropy of rare earth/transition metal permanent magnets from first principles : the light RCo5 (R = Y, La-Gd) intermetallics. Physical Review Materials, 3 (10). 101401. doi:10.1103/PhysRevMaterials.3.101401 ISSN 2475-9953.
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Official URL: https://doi.org/10.1103/PhysRevMaterials.3.101401
Abstract
Computational design of more efficient rare earth/transition metal (RE-TM) permanent magnets requires accurately calculating the magnetocrystalline anisotropy (MCA) at finite temperature, since this property places an upper bound on the coercivity. Here, we present a first-principles methodology to calculate the MCA of RE-TM magnets which fully accounts for the effects of temperature on the underlying electrons. The itinerant electron TM magnetism is described within the disordered local moment picture, and the localized RE-4f magnetism is described within crystal field theory. We use our model, which is free of adjustable parameters, to calculate the MCA of the RCo5
(R=Y, La-Gd) magnet family for temperatures 0–600 K. We correctly find a huge uniaxial anisotropy for SmCo5 (21.3MJm−3 at 300 K) and two finite temperature spin reorientation transitions for NdCo5. The calculations also demonstrate dramatic valency effects in CeCo5 and
PrCo5. Our calculations provide quantitative, first-principles insight into several decades of RE-TM experimental studies.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry T Technology > TA Engineering (General). Civil engineering (General) |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||
Library of Congress Subject Headings (LCSH): | Rare earth metals, Anisotropy, Magnetization, Permanent magnets, Permanent magnets -- Magnetic properties | ||||||||
Journal or Publication Title: | Physical Review Materials | ||||||||
Publisher: | American Physical Society | ||||||||
ISSN: | 2475-9953 | ||||||||
Official Date: | October 2019 | ||||||||
Dates: |
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Volume: | 3 | ||||||||
Number: | 10 | ||||||||
Article Number: | 101401 | ||||||||
DOI: | 10.1103/PhysRevMaterials.3.101401 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Copyright Holders: | © 2019 American Physical Society | ||||||||
Date of first compliant deposit: | 2 September 2019 | ||||||||
Date of first compliant Open Access: | 2 September 2019 | ||||||||
RIOXX Funder/Project Grant: |
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