Magnetic Transition State Searching : Beyond the Static Ion Approximation

Abstract

The effect of structural relaxations on the magnetocrystalline anisotropy energy (MAE) was investigated by using density functional theory (DFT). The theory of the impact of magnetostructural coupling on the MAE was discussed, including the effects on attempt frequency. The MAE for ferromagnetic FePt (3.45 meV/formula unit) and antiferromagnetic PtMn (0.41 meV/formula unit) were calculated within the local density approximation (LDA). The effects of the structural relaxation were calculated and found to give a

Metadata

Authors/Creators:

Lawrence, Robert Anthony (robert.lawrence@york.ac.uk)
Probert, Matt https://orcid.org/0000-0002-1130-9316
Donaldson, Scott

Copyright, Publisher and Additional Information:

© 2023 by the authors

Keywords:

Magnetic materials, Density functional theory, magnetocrystalline anisotropy, Magnetostructural coupling, antiferromagnetic materials

Dates:

Accepted: 20 January 2023
Published: 27 January 2023

Institution:

The University of York

Academic Units:

The University of York > Faculty of Sciences (York) > Physics (York)

Funding Information:

Funder	Grant number
EPSRC	EP/V047779/1

Depositing User:

Date Deposited:

01 Feb 2023 09:20

Last Modified:

16 Dec 2023 00:16

Published Version:

https://doi.org/10.3390/magnetochemistry9020042

Status:

Published

Refereed:

Yes

Identification Number:

https://doi.org/10.3390/magnetochemistry9020042

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Published Version

Filename: magnetochemistry_09_00042.pdf

Description: Magnetic Transition State Searching: Beyond the Static Ion Approximation

Licence: CC-BY 2.5

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