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General method for atomistic spin-lattice dynamics with first-principles accuracy

Journal article
Authors Johan Hellsvik
Danny Thonig
Klas Modin
Diana Iuşan
Anders Bergman
Olle Eriksson
Lars Bergqvist
Anna Delin
Published in Physical Review B
Volume 99
ISSN 24699950
Publication year 2019
Published at Department of Mathematical Sciences
Language en
Subject categories Mathematics


© 2019 American Physical Society. 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.

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