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First principles and atomistic calculation of the magnetic anisotropy of Y2Fe14B

First principles and atomistic calculation of the magnetic anisotropy of Y2Fe14B
First principles and atomistic calculation of the magnetic anisotropy of Y2Fe14B

We present a study of the effects of strain on the magnetocrystalline anisotropy energy and magnetic moments of Y 2 Fe 14 B bulk alloy. The study has been performed within the framework of density functional theory in its fully relativistic form under the generalized gradient approximation. We have studied seven different in-plane a lattice constant values ranging from 8.48 up to 9.08  Å with an increment of δ a = 0.1  Å. For each a value, we carried out an out-of-plane c parameter optimization, achieving the corresponding optimized lattice pair ( a , c ). We find a large variation in the site resolved magnetic moments for inequivalent Fe, Y, and B atoms for different lattice expansions and a negative contribution to the total moment from the Y sites. We find a strong variation in the magnetocrystalline anisotropy with the c / a ratio. However, the calculated variation when coupled with thermodynamic spin fluctuations is unable to explain the experimentally observed increase in the total magnetic anisotropy, suggesting that a different physical mechanism is likely to be responsible in contrast with previous interpretations. We show that opposing single- and two-ion anisotropy terms in the Hamiltonian gives good agreement with the experiment and is the probable origin of the non-monotonic temperature dependence of the net anisotropy of Y 2 Fe 14 B bulk alloy.

0021-8979
Cuadrado Del Burgo, Ramon
403c9e17-fe77-4366-a9ed-7534dadef287
Evans, Richard F.L.
ba06262e-c7a4-4973-b852-f49d131ab449
Shoji, Tetsuya
ea5d306f-6b47-446f-94a2-32092be9f266
Yano, Masao
fb99c11c-3d22-4c29-a303-412fbfba66b4
Kato, Akira
e47e4aa1-d31b-4705-b588-897a3a1f91c7
Ito, Masaaki
76aa819c-f7e2-400f-9c84-3934e4d1514a
Hrkac, Gino
7d8573af-7ae8-4c3a-bd5d-ab21feb63d87
Schrefl, Thomas
bf20cbc9-e53f-488a-bb28-a6021670b35f
Chantrell, Roy W.
e302f8d2-4450-4d1e-a944-50f40e93e7db
Cuadrado Del Burgo, Ramon
403c9e17-fe77-4366-a9ed-7534dadef287
Evans, Richard F.L.
ba06262e-c7a4-4973-b852-f49d131ab449
Shoji, Tetsuya
ea5d306f-6b47-446f-94a2-32092be9f266
Yano, Masao
fb99c11c-3d22-4c29-a303-412fbfba66b4
Kato, Akira
e47e4aa1-d31b-4705-b588-897a3a1f91c7
Ito, Masaaki
76aa819c-f7e2-400f-9c84-3934e4d1514a
Hrkac, Gino
7d8573af-7ae8-4c3a-bd5d-ab21feb63d87
Schrefl, Thomas
bf20cbc9-e53f-488a-bb28-a6021670b35f
Chantrell, Roy W.
e302f8d2-4450-4d1e-a944-50f40e93e7db

Cuadrado Del Burgo, Ramon, Evans, Richard F.L., Shoji, Tetsuya, Yano, Masao, Kato, Akira, Ito, Masaaki, Hrkac, Gino, Schrefl, Thomas and Chantrell, Roy W. (2021) First principles and atomistic calculation of the magnetic anisotropy of Y2Fe14B. Journal of Applied Physics, 130 (2), [023901]. (doi:10.1063/5.0053950).

Record type: Article

Abstract

We present a study of the effects of strain on the magnetocrystalline anisotropy energy and magnetic moments of Y 2 Fe 14 B bulk alloy. The study has been performed within the framework of density functional theory in its fully relativistic form under the generalized gradient approximation. We have studied seven different in-plane a lattice constant values ranging from 8.48 up to 9.08  Å with an increment of δ a = 0.1  Å. For each a value, we carried out an out-of-plane c parameter optimization, achieving the corresponding optimized lattice pair ( a , c ). We find a large variation in the site resolved magnetic moments for inequivalent Fe, Y, and B atoms for different lattice expansions and a negative contribution to the total moment from the Y sites. We find a strong variation in the magnetocrystalline anisotropy with the c / a ratio. However, the calculated variation when coupled with thermodynamic spin fluctuations is unable to explain the experimentally observed increase in the total magnetic anisotropy, suggesting that a different physical mechanism is likely to be responsible in contrast with previous interpretations. We show that opposing single- and two-ion anisotropy terms in the Hamiltonian gives good agreement with the experiment and is the probable origin of the non-monotonic temperature dependence of the net anisotropy of Y 2 Fe 14 B bulk alloy.

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J.Appl.Phys.130_023901(2021) - Version of Record
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Accepted/In Press date: 21 June 2021
e-pub ahead of print date: 8 July 2021
Additional Information: Publisher Copyright: © 2021 Author(s). Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

Identifiers

Local EPrints ID: 450836
URI: http://eprints.soton.ac.uk/id/eprint/450836
ISSN: 0021-8979
PURE UUID: 2379af1f-d56d-4e3d-9058-dbc6f2529937
ORCID for Ramon Cuadrado Del Burgo: ORCID iD orcid.org/0000-0002-8344-2319

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Date deposited: 13 Aug 2021 16:59
Last modified: 06 Jun 2024 04:11

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Contributors

Author: Ramon Cuadrado Del Burgo ORCID iD
Author: Richard F.L. Evans
Author: Tetsuya Shoji
Author: Masao Yano
Author: Akira Kato
Author: Masaaki Ito
Author: Gino Hrkac
Author: Thomas Schrefl
Author: Roy W. Chantrell

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