General method for atomistic spin-lattice dynamics with first-principles accuracy
Journal article, 2019

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.


Johan Hellsvik

Royal Institute of Technology (KTH)


Danny Thonig

Uppsala University

Klas Modin

University of Gothenburg

Chalmers, Mathematical Sciences, Applied Mathematics and Statistics

Diana Iusan

Uppsala University

Anders Bergman

Uppsala University

Olle Eriksson

Uppsala University

Örebro University

Lars Bergqvist

Royal Institute of Technology (KTH)

Anna Delin

Uppsala University

Royal Institute of Technology (KTH)


2469-9950 (ISSN) 2469-9969 (eISSN)

Vol. 99 10 104302

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Other Physics Topics

Theoretical Chemistry

Condensed Matter Physics



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