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General method for atomistic spin-lattice dynamics with first-principles accuracy
KTH, Skolan för teknikvetenskap (SCI), Fysik, Kondenserade materiens teori. KTH, Centra, Nordic Institute for Theoretical Physics NORDITA.ORCID-id: 0000-0003-0210-4340
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2019 (engelsk)Inngår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, nr 10, artikkel-id 104302Artikkel i tidsskrift (Fagfellevurdert) 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.

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American Physical Society, 2019. Vol. 99, nr 10, artikkel-id 104302
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URN: urn:nbn:se:kth:diva-248337DOI: 10.1103/PhysRevB.99.104302ISI: 000461953800003Scopus ID: 2-s2.0-85063194644OAI: oai:DiVA.org:kth-248337DiVA, id: diva2:1303668
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QC 20190410

Tilgjengelig fra: 2019-04-10 Laget: 2019-04-10 Sist oppdatert: 2019-04-10bibliografisk kontrollert

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