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Spin-lattice couplings in 3d ferromagnets: Analysis from first principles
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Linnaeus Univ, Dept Phys & Elect Engn, SE-39231 Kalmar, Sweden..ORCID iD: 0000-0003-1018-9647
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Skövde, Dept Engn Sci, SE-54128 Skövde, Sweden.;Uppsala Univ, Dept Phys & Astron, Wallenberg Initiat Mat Sci Sustainabil, S-75121 Uppsala, Sweden..ORCID iD: 0000-0002-5974-6160
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Free Univ Berlin, Dept Phys, Arnimallee 14, D-14195 Berlin, Germany..ORCID iD: 0000-0002-3283-2560
Univ Fed Para, Fac Fis, BR-66075110 Belem, PA, Brazil..
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2025 (English)In: Physical Review Materials, E-ISSN 2475-9953, Vol. 9, no 2, article id 024409Article in journal (Refereed) Published
Abstract [en]

Magnetoelasticity plays a crucial role in numerous magnetic phenomena, including magnetocalorics, magnon excitation via acoustic waves, and ultrafast demagnetization, or the Einstein-de Haas effect. Despite a long-standing discussion on anisotropy-mediated magnetoelastic interactions of relativistic origin, the exchangemediated magnetoelastic parameters within an atomistic framework have only recently begun to be investigated. As a result, many of their behaviors and values for real materials remain poorly understood. Therefore, by using a proposed simple modification of the embedded cluster approach that reduces the computational complexity, we critically analyze the properties of exchange-mediated spin-lattice coupling parameters for elemental 3d ferromagnets (bcc Fe, fcc Ni, and fcc Co), comparing methods used for their extraction and relating their realistic values to symmetry considerations and orbitally decomposed contributions. Additionally, we investigate the effects of noncollinearity (spin temperature) and applied pressure on these parameters. For Fe, we find that singlesite rotations, associated with spin temperatures around 100 K, induce significant modifications, particularly in Dzyaloshinskii-Moriya-type couplings; in contrast, such interactions in Co and Ni remain almost configuration independent. Moreover, we demonstrate a notable change in the exchange-mediated magnetoelastic constants for Fe under isotropic contraction. Finally, the conversion between atomistic, quantum-mechanically derived parameters and the phenomenological magnetoelastic theory is discussed, which can be a useful tool towards larger and more realistic dynamics simulations involving coupled subsystems.

Place, publisher, year, edition, pages
American Physical Society, 2025. Vol. 9, no 2, article id 024409
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-557199DOI: 10.1103/PhysRevMaterials.9.024409ISI: 001432743000004OAI: oai:DiVA.org:uu-557199DiVA, id: diva2:1961785
Funder
Knut and Alice Wallenberg Foundation, 2018.0060Knut and Alice Wallenberg Foundation, 2021.0246Knut and Alice Wallenberg Foundation, 2022.0108eSSENCE - An eScience CollaborationCarl Tryggers foundation Swedish Energy AgencyEU, European Research Council, 854843-FASTCORRStandUpOlle Engkvists stiftelseSwedish Research Council, 2016-05980Swedish Research Council, 2019-05304Swedish Research Council, 2019-03666Swedish Research Council, 2023-04239Swedish Research Council, 2024-04986Swedish Research Council, 2022-06725Available from: 2025-05-27 Created: 2025-05-27 Last updated: 2025-05-27Bibliographically approved

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Miranda, Ivan P.Pankratova, MarynaWeissenhofer, MarkusThonig, DannyPereiro, ManuelSjöqvist, ErikEriksson, OlleBergman, Anders

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Miranda, Ivan P.Pankratova, MarynaWeissenhofer, MarkusThonig, DannyPereiro, ManuelSjöqvist, ErikEriksson, OlleBergman, Anders
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