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Spin-lattice couplings in 3d ferromagnets: Analysis from first principles
Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden, Box 516; Department of Physics and Electrical Engineering, Linnaeus University, SE-39231 Kalmar, Sweden.
Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden, Box 516; Department of Engineering Sciences, University of Skövde, SE-54128 Skövde, Sweden; Wallenberg Initiative Materials Science for Sustainability, Department of Physics and Astronomy, Uppsala University, 75121 Uppsala, Sweden.
Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden, Box 516; Department of Physics, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany, Arnimallee 14.
Faculdade de Física, Universidade Federal do Pará, CEP 66075-110, Belém, PA, Brazil, PA.
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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 exchange-mediated 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 single-site 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 (APS) , 2025. Vol. 9, no 2, article id 024409
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Condensed Matter Physics
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URN: urn:nbn:se:kth:diva-360893DOI: 10.1103/PhysRevMaterials.9.024409ISI: 001432743000004Scopus ID: 2-s2.0-85218445577OAI: oai:DiVA.org:kth-360893DiVA, id: diva2:1942556
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QC 20250306

Available from: 2025-03-05 Created: 2025-03-05 Last updated: 2025-12-05Bibliographically approved

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Delin, Anna

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