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

Item Type:	Article
Authors/Creators:	Lawrence, Robert Anthony (robert.lawrence@york.ac.uk) Donaldson, Scott Probert, Matt https://orcid.org/0000-0002-1130-9316
Copyright, Publisher and Additional Information:	© 2023 by the authors
Keywords:	Magnetic materials,Density functional theory,magnetocrystalline anisotropy,Magnetostructural coupling,antiferromagnetic materials
Dates:	Published: 27 January 2023 Accepted: 20 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:	Pure (York)
Date Deposited:	01 Feb 2023 09:20
Last Modified:	24 Oct 2024 00:18
Published Version:	https://doi.org/10.3390/magnetochemistry9020042
Status:	Published
Refereed:	Yes
Identification Number:	10.3390/magnetochemistry9020042
Open Archives Initiative ID (OAI ID):	oai:eprints.whiterose.ac.uk:195925

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

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Magnetic Transition State Searching:Beyond the Static Ion Approximation

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