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Magnetic exchange interactions in B-, Si-, and As-doped Fe2P from first-principles theory
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-4341-5663
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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.
Keyword [en]
COHERENT-POTENTIAL APPROXIMATION; ROOM-TEMPERATURE; CRYSTAL-STRUCTURE; SUBSTITUTED FE2P; SINGLE-CRYSTAL; TRANSITION; ALLOYS; REFRIGERATION; BEHAVIOR; SYSTEM
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-99229DOI: 10.1103/PhysRevB.85.224435ISI: 000305783500003Scopus ID: 2-s2.0-84863308867OAI: oai:DiVA.org:kth-99229DiVA: diva2:541913
Funder
Swedish e‐Science Research Center
Note

QC 20120726

Available from: 2012-07-26 Created: 2012-07-23 Last updated: 2017-12-07Bibliographically approved

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Bergqvist, LarsVitos, Levente

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Delczeg-Czirjak, Erna K.Bergqvist, LarsJohansson, BörjeVitos, Levente
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