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General method for atomistic spin-lattice dynamics with first-principles accuracy
Stockholm University, Nordic Institute for Theoretical Physics (Nordita). KTH Royal Institute of Technology, Sweden.
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Number of Authors: 82019 (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
2019. Vol. 99, no 10, article id 104302
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Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-167590DOI: 10.1103/PhysRevB.99.104302ISI: 000461953800003OAI: oai:DiVA.org:su-167590DiVA, id: diva2:1301625
Available from: 2019-04-02 Created: 2019-04-02 Last updated: 2019-04-02Bibliographically approved

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