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Ab initio investigation of competing antiferromagnetic structures in low Si-content FeMn(PSi) alloy
KTH, School of Industrial Engineering and Management (ITM).
KTH, School of Industrial Engineering and Management (ITM).
KTH, School of Industrial Engineering and Management (ITM).
2016 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 28, no 21, 216002Article in journal (Refereed) PublishedText
Abstract [en]

The antiferromagnetic structures of a low Si-content FeMn(PSi) alloy were investigated by first principles calculations. One possible antiferromagnetic structure in supercell along the c-axis was revealed in FeMnP0.75Si0.25 alloy. It was found that atomic disorder occupation between Fe atom on 3f and Mn atoms on 3g sites is responsible for the formation of antiferromagnetic structures. Furthermore the magnetic competition and the coupling between possible AFM supercells along the c and a-axis can promote a non-collinear antiferromagnetic structure. These theoretical investigations help to deeply understand the magnetic order in FeMn(PSi) alloys and benefit to explore the potential magnetocaloric materials in Fe2P-type alloys.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2016. Vol. 28, no 21, 216002
Keyword [en]
antiferromagnetic structures, FeMn(PSi) alloy, magnetocaloric materials
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-188709DOI: 10.1088/0953-8984/28/21/216002ISI: 000376409400009PubMedID: 27143642ScopusID: 2-s2.0-84969919875OAI: oai:DiVA.org:kth-188709DiVA: diva2:939850
Funder
Swedish Research CouncilEU, European Research CouncilCarl Tryggers foundation StandUp
Note

QC 20160620

Available from: 2016-06-20 Created: 2016-06-17 Last updated: 2016-06-20Bibliographically approved

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Li, GuijiangJohansson, BörjeVitos, Levente
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