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Realistic finite temperature simulations of magnetic systems using quantum statistics
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. KTH, Centres, SeRC - Swedish e-Science Research Centre.ORCID iD: 0000-0003-4341-5663
2018 (English)In: Physical Review Materials, ISSN 2475-9953, Vol. 2, no 1, article id 013802Article in journal (Refereed) Published
Abstract [en]

We have performed realistic atomistic simulations at finite temperatures using Monte Carlo and atomistic spin dynamics simulations incorporating quantum (Bose-Einstein) statistics. The description is much improved at low temperatures compared to classical (Boltzmann) statistics normally used in these kind of simulations, while at higher temperatures the classical statistics are recovered. This corrected low-temperature description is reflected in both magnetization and the magnetic specific heat, the latter allowing for improved modeling of the magnetic contribution to free energies. A central property in the method is the magnon density of states at finite temperatures, and we have compared several different implementations for obtaining it. The method has no restrictions regarding chemical and magnetic order of the considered materials. This is demonstrated by applying the method to elemental ferromagnetic systems, including Fe and Ni, as well as Fe-Co random alloys and the ferrimagnetic system GdFe3.

Place, publisher, year, edition, pages
American Physical Society, 2018. Vol. 2, no 1, article id 013802
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Identifiers
URN: urn:nbn:se:kth:diva-221348DOI: 10.1103/PhysRevMaterials.2.013802ISI: 000419236100001OAI: oai:DiVA.org:kth-221348DiVA, id: diva2:1174931
Funder
Swedish Research Council, 2017-03763Swedish e‐Science Research CenterEU, FP7, Seventh Framework Programme, 600382
Note

QC 20180117

Available from: 2018-01-17 Created: 2018-01-17 Last updated: 2018-01-29Bibliographically approved

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Bergqvist, Lars

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