liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Ab initio calculations and synthesis of the off-stoichiometric half-Heusler phase Ni1-xMn1+xSb
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-7563-1494
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Plasma and Coating Physics.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Plasma and Coating Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-1744-7322
Show others and affiliations
2010 (English)In: JOURNAL OF APPLIED PHYSICS, ISSN 0021-8979, Vol. 108, no 9Article in journal (Refereed) Published
Abstract [en]

We perform a combined theoretical and experimental study of the phase stability and magnetism of the off-stoichiometric Ni1-xMn1+xSb in the half-Heusler crystal phase. Our work is motivated by the need for strategies to engineer the magnetism of potentially half-metallic materials, such as NiMnSb, for improved performance at elevated temperatures. By means of ab initio calculations we investigate Ni1-xMn1+xSb over the whole composition range 0 andlt;= x andlt;= 1 of Ni replacing Mn and show that at relevant temperatures, the half-Heusler phase should be thermodynamically stable up to at least x=0.20 with respect to the competing C38 structure of Mn2Sb. Furthermore we find that half-Heusler Ni1-xMn1+xSb retains half-metallic band structure over the whole concentration range and that the magnetic moments of substitutional Mn-Ni atoms display magnetic exchange interactions an order of magnitude larger than the Ni-Mn interaction in NiMnSb. We also demonstrate experimentally that the alloys indeed can be created by synthesizing off-stoichiometric Ni1-xMn1+xSb films on MgO substrates by means of magnetron sputtering.

Place, publisher, year, edition, pages
American Institute of Physics , 2010. Vol. 108, no 9
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-63149DOI: 10.1063/1.3476282ISI: 000284270900068OAI: oai:DiVA.org:liu-63149DiVA: diva2:376670
Note
Original Publication: Marcus Ekholm, Petter Larsson, Björn Alling, Ulf Helmersson and Igor Abrikosov, Ab initio calculations and synthesis of the off-stoichiometric half-Heusler phase Ni1-xMn1+xSb, 2010, JOURNAL OF APPLIED PHYSICS, (108), 9, 093712. http://dx.doi.org/10.1063/1.3476282 Copyright: American Institute of Physics http://www.aip.org/Available from: 2010-12-13 Created: 2010-12-13 Last updated: 2015-08-19Bibliographically approved
In thesis
1. Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys
Open this publication in new window or tab >>Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys
2012 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis, various methods for studying solids by simulations of quantummechanical equations, have been applied to transition metals and their alloys. Transition metals such as Fe, Ni, and Mn, are not only cornerstones in modern technology, but also key components in the very fabric of the Earth interior. Such systems show highly complex magnetic properties. As shown within this thesis, to understand and predict their properties from a microscopic level, is still a highly demanding task for the the quantum theory of solids. This is especially crucial at elevated temperature and pressure.

It is found that the magnetic degrees of freedom are inseparable from the structural, elastic and chemical properties of such alloy systems. This requires theoretical descriptions capable of handling this interplay. Such schemes are discussed and demonstrated.

Furthermore, the importance of the description of Coulomb correlation effects is demonstrated by DFT calculations and also by going beyond the one-electron description by the LDA+DMFT method.

It is also shown how magnetic interactions in the half-metallic compound NiMnSb can be manipulated by alloying. The stability of these alloys is  also evaluated in calculations, and verified by experimental synthesis at ambient conditions.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2012. 130 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1452
National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-78781 (URN)978-91-7519-885-9 (ISBN)
Public defence
2012-06-14, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 13:15 (English)
Opponent
Supervisors
Available from: 2012-06-20 Created: 2012-06-20 Last updated: 2015-08-19Bibliographically approved

Open Access in DiVA

fulltext(367 kB)441 downloads
File information
File name FULLTEXT01.pdfFile size 367 kBChecksum SHA-512
9ccddfe442f18d44e7a478fc619b747da487453f51ca92dbd895cdbca423287c74cb9c5051827bb36fe45329a50de82cd6c2c80d7639251e0e3a69f27d7a209a
Type fulltextMimetype application/pdf

Other links

Publisher's full text

Authority records BETA

Ekholm, MarcusLarsson, PetterAlling, BjörnHelmersson, UlfAbrikosov, Igor

Search in DiVA

By author/editor
Ekholm, MarcusLarsson, PetterAlling, BjörnHelmersson, UlfAbrikosov, Igor
By organisation
Theoretical PhysicsThe Institute of TechnologyPlasma and Coating Physics
Engineering and Technology

Search outside of DiVA

GoogleGoogle Scholar
Total: 441 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 260 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf