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Realistic finite temperature simulations of magnetic systems using quantum statistics
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik. KTH, Centra, SeRC - Swedish e-Science Research Centre.ORCID-id: 0000-0003-4341-5663
2018 (engelsk)Inngår i: Physical Review Materials, ISSN 2475-9953, Vol. 2, nr 1, artikkel-id 013802Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
American Physical Society, 2018. Vol. 2, nr 1, artikkel-id 013802
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-221348DOI: 10.1103/PhysRevMaterials.2.013802ISI: 000419236100001Scopus ID: 2-s2.0-85056651710OAI: oai:DiVA.org:kth-221348DiVA, id: diva2:1174931
Forskningsfinansiär
Swedish Research Council, 2017-03763Swedish e‐Science Research CenterEU, FP7, Seventh Framework Programme, 600382
Merknad

QC 20180117

Tilgjengelig fra: 2018-01-17 Laget: 2018-01-17 Sist oppdatert: 2019-03-18bibliografisk kontrollert

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