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General method for atomistic spin-lattice dynamics with first-principles accuracy
Nordita, Stockholm, Sweden; Department of Physics, KTH Royal Institute of Technology, Sweden.
Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden.ORCID iD: 0000-0001-8007-5392
Department of Mathematics, Chalmers University of Technology, Gothenburg, Sweden; Department of Mathematics, University of Gothenburg, Gothenburg, Sweden.
Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden.
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2019 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, no 10, article id 104302Article in journal (Refereed) Published
Abstract [en]

We present a computationally efficient and general first-principles based method for spin-lattice simulations for solids and clusters. The method is based on a coupling of atomistic spin dynamics and molecular dynamics simulations, expressed through a spin-lattice Hamiltonian, where the bilinear magnetic term is expanded up to second order in displacement. The effect of first-order spin-lattice coupling on the magnon and phonon dispersion in bcc Fe is reported as an example, and we observe good agreement with previous simulations. We also illustrate the coupled spin-lattice dynamics method on a more conceptual level, by exploring dissipation-free spin and lattice motion of small magnetic clusters (a dimer, trimer, and tetramer). The method discussed here opens the door for a quantitative description and understanding of the microscopic origin of many fundamental phenomena of contemporary interest, such as ultrafast demagnetization, magnetocalorics, and spincaloritronics.

Place, publisher, year, edition, pages
American Physical Society, 2019. Vol. 99, no 10, article id 104302
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:oru:diva-73498DOI: 10.1103/PhysRevB.99.104302ISI: 000461953800003Scopus ID: 2-s2.0-85063194644OAI: oai:DiVA.org:oru-73498DiVA, id: diva2:1302308
Funder
Swedish Research CouncilSwedish Energy AgencySwedish Foundation for Strategic Research Knut and Alice Wallenberg FoundationeSSENCE - An eScience CollaborationStandUp
Note

Funding Agency:

Swedish Research Council (VR) through a neutron project grant (BIFROST)  2016-06955

Available from: 2019-04-04 Created: 2019-04-04 Last updated: 2020-06-29Bibliographically approved

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Thonig, DannyEriksson, Olle

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