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Extended spin model in atomistic simulations of alloys
KTH Royal Inst Technol, Dept Appl Phys, Sch Engn Sci, Electrum 229, SE-16440 Kista, Sweden.;KTH Royal Inst Technol, SeRC Swedish E Sci Res Ctr, SE-10044 Stockholm, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Forschungszentrum Julich, Peter Grnberg Inst Pgi 1, Inst Adv Simulat Ias 1, D-52425 Julich, Germany.;JARA, D-52425 Julich, Germany..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Appl Phys, Sch Engn Sci, Electrum 229, SE-16440 Kista, Sweden.;KTH Royal Inst Technol, SeRC Swedish E Sci Res Ctr, SE-10044 Stockholm, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Versailles, Univ Paris Sud, Maison Simulat, USR 3441,CEA,CNRS,INRIA, F-91191 Gif Sur Yvette, France.;CEA Grenoble, INAC MEM, F-38000 Grenoble, France..
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2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 95, no 18, 184432Article in journal (Refereed) Published
Abstract [en]

An extended atomistic spin model allowing for studies of the finite-temperature magnetic properties of alloys is proposed. The model is obtained by extending the Heisenberg Hamiltonian via a parametrization from a first-principles basis, interpolating from both the low-temperature ferromagnetic and the high-temperature paramagnetic reference states. This allows us to treat magnetic systems with varying degree of itinerant character within the model. Satisfactory agreement with both previous theoretical studies and experiments are obtained in terms of Curie temperatures and paramagnetic properties. The proposed model is not restricted to elements but is also applied to binary alloys, such as the technologically important material permalloy, where significant differences in the finite magnetic properties of Fe and Ni magnetic moments are found. The proposed model strives to find the right compromise between accuracy and computational feasibility for accurate modeling, even for complex magnetic alloys and compounds.

Place, publisher, year, edition, pages
2017. Vol. 95, no 18, 184432
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-331944DOI: 10.1103/PhysRevB.95.184432ISI: 000405203000011OAI: oai:DiVA.org:uu-331944DiVA: diva2:1152316
Funder
Swedish Research Council, VR 2015-04608, VR 2016-05980Swedish Energy Agency, STEM P40147-1Göran Gustafsson Foundation for promotion of scientific research at Uppala University and Royal Institute of Technology
Available from: 2017-10-24 Created: 2017-10-24 Last updated: 2017-10-24Bibliographically approved

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Chico, JonathanDelin, AnnaBergman, Anders

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