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Magnetic exchange interactions in B-, Si-, and As-doped Fe2P from first-principles theory
Applied Materials Physics, Dept of Materials Science and Engineering, KTH, Stockholm.
Dept of Physics, Blackett Laboratory, Imperial College London, UK.
Applied Materials Physics, Dept of Materials Science and Engineering, KTH, Stockholm.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 22, 224435- p.Article in journal (Refereed) Published
Abstract [en]

Di-iron phosphide (Fe2P) is a parent system for a set of magnetocaloric materials. Although the magnetic ordering temperature (T-C = 215 K) of the stoichiometric composition is too low for room-temperature magnetic refrigeration, the partial replacement of P with B, Si, or As elements results in a steep increase in the magnetic ordering temperature. Doping leads to different equilibrium volumes and hexagonal axial ratios (c/a) within the same crystallographic phase over a wide concentration range. Here, using first principles theory, we decompose the change in the total magnetic exchange interaction upon doping into chemical and structural contributions, the latter including the c/a-ratio and volume effects. We demonstrate that for the investigated alloys the structural effect can be ascribed mainly to the decrease in the c/a ratio that strengthens the magnetic exchange interactions between the two Fe sublattices.

Place, publisher, year, edition, pages
2012. Vol. 85, no 22, 224435- p.
National Category
Physical Sciences Engineering and Technology
Research subject
Engineering Science with specialization in Solid State Physics
Identifiers
URN: urn:nbn:se:uu:diva-177859DOI: 10.1103/PhysRevB.85.224435ISI: 000305783500003OAI: oai:DiVA.org:uu-177859DiVA: diva2:541600
Available from: 2012-07-20 Created: 2012-07-19 Last updated: 2017-12-07Bibliographically approved

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Eriksson, OlleNordblad, PerJohansson, BörjeVitos, Levente

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