General method for atomistic spin-lattice dynamics with first-principles accuracy
Artikel i vetenskaplig tidskrift, 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

Kungliga Tekniska Högskolan (KTH)


Danny Thonig

Uppsala universitet

Klas Modin

Göteborgs universitet

Chalmers, Matematiska vetenskaper, Tillämpad matematik och statistik

Diana Iusan

Uppsala universitet

Anders Bergman

Uppsala universitet

Olle Eriksson

Uppsala universitet

Örebro universitet

Lars Bergqvist

Kungliga Tekniska Högskolan (KTH)

Anna Delin

Uppsala universitet

Kungliga Tekniska Högskolan (KTH)


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

Vol. 99 10 104302


Annan fysik

Teoretisk kemi

Den kondenserade materiens fysik



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