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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 (Engelska)Ingår i: Physical Review Materials, ISSN 2475-9953, Vol. 2, nr 1, artikel-id 013802Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
American Physical Society, 2018. Vol. 2, nr 1, artikel-id 013802
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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
Vetenskapsrådet, 2017-03763Swedish e‐Science Research CenterEU, FP7, Sjunde ramprogrammet, 600382
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QC 20180117

Tillgänglig från: 2018-01-17 Skapad: 2018-01-17 Senast uppdaterad: 2019-03-18Bibliografiskt granskad

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Bergqvist, Lars

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