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.
Författare
Johan Hellsvik
Kungliga Tekniska Högskolan (KTH)
NORDITA
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)
Physical Review B
2469-9950 (ISSN) 2469-9969 (eISSN)
Vol. 99 10 104302Ämneskategorier
Annan fysik
Teoretisk kemi
Den kondenserade materiens fysik
DOI
10.1103/PhysRevB.99.104302