Spin-lattice couplings in 3d ferromagnets: Analysis from first principlesShow others and affiliations
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 , 2025. Vol. 9, no 2, article id 024409
Keywords [en]
Anisotropy, Demagnetization, Ferromagnetism, Heat transfer, Magnetocaloric effects, Spin dynamics, Spin orbit coupling, Atomistics, Ferromagnets, First principles, Magnetic phenomena, Magneto-elasticity, Magnetocaloric, Magnetoelastics, Magnon excitations, Spin lattice coupling, Spin temperature, Statistical mechanics
National Category
Condensed Matter Physics Theoretical Chemistry Other Engineering and Technologies
Research subject
Physics and Mathematics
Identifiers
URN: urn:nbn:se:his:diva-24947DOI: 10.1103/PhysRevMaterials.9.024409ISI: 001432743000004Scopus ID: 2-s2.0-85218445577OAI: oai:DiVA.org:his-24947DiVA, id: diva2:1942730
Funder
The Crafoord Foundation, 20231063Knut and Alice Wallenberg Foundation, 2018.0060Knut and Alice Wallenberg Foundation, 2021.0246Knut and Alice Wallenberg Foundation, 2022.0108Knut and Alice Wallenberg FoundationeSSENCE - An eScience CollaborationCarl Tryggers foundation Swedish Energy AgencyEU, European Research Council, 854843-FASTCORReSSENCE - An eScience CollaborationStandUpOlle Engkvists stiftelseSwedish Research Council, 2016-05980Swedish Research Council, 2019-05304Swedish Research Council, 2019-03666Swedish Research Council, 2023-04239Swedish Research Council, 2024-04986National Academic Infrastructure for Supercomputing in Sweden (NAISS)Swedish Research Council, 2022-06725
Note
CC BY 4.0
© 2025 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the "https://creativecommons.org/licenses/by/4.0/" Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Funded by "https://www.kb.se/samverkan-och-utveckling/oppen-tillgang-och-bibsamkonsortiet/bibsamkonsortiet.html" Bibsam.
Correspondence Address: I.P. Miranda; Department of Physics and Astronomy, Uppsala University, Uppsala, Box 516, SE-75120, Sweden; email: ivan.miranda@alumni.usp.br
I.P.M. thanks S. Streib for early discussions. The work was financially supported by the Crafoord Foundation (Grant No. 20231063), the Knut and Alice Wallenberg Foundation (Grants No. 2018.0060, No. 2021.0246, and No. 2022.0108), and the Wallenberg Initiative Materials Science for Sustainability (WISE) funded by the Knut and Alice Wallenberg Foundation. A.B. acknowledges support from eSSENCE and Carl Tryggers Foundation. Support from the Swedish Energy Agency (Energimyndigheten), the European Research Council (854843-FASTCORR), eSSENCE, and STandUP is acknowledged by O.E. M.P. acknowledges support from the Olle Engkvist Foundation. A.B.K. acknowledges support from CNPq, FAPESPA, the INCT of Materials Informatics, and Spintronics and Advanced Magnetic Nanostructures. Financial support from Swedish Research Council (VR) (Grants No. 2016-05980, No. 2019-05304, No. 2019-03666, No. 2023-04239, and No. 2024-04986) is acknowledged by D.T., O.E. and A.D. The computations/data handling were enabled by resources provided by the National Academic Infrastructure for Supercomputing in Sweden (NAISS), partially funded by the Swedish Research Council through Grant Agreement No. 2022-06725.
2025-03-062025-03-062025-09-29Bibliographically approved