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
Electronic correlation effects in the Cr2GeC Mn+1AXn phase
Universidad Complutense de Madrid, Spain.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-0317-0190
2012 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 25, no 3, 035601- p.Article in journal (Refereed) Published
Abstract [en]

The magnetic properties, electronic band structure and Fermi surfaces of the hexagonal Cr2GeC system have been studied by means of both generalized gradient approximation (GGA) and the +U corrected method (GGA + U). The effective U value has been computed within the augmented plane wave theoretical scheme by following the constrained density functional theory formalism of Anisimov and Gunnarsson (1991 Phys. Rev. B 45 7570–74). On the basis of our GGA + U calculations, a compensated antiferromagnetic spin ordering of Cr atoms has been found to be the ground-state solution for this material, where a Ge-mediated super-exchange coupling is responsible for an opposite spin distribution between the ABA stacked in-plane Cr–C networks. Structural properties have also been tested and found to be in good agreement with the available experimental data. Topological analysis of Fermi surfaces has been used to qualitatively address the electronic transport properties of Cr2GeC, and found an important asymmetrical carrier-type distribution within the hexagonal crystal lattice. We conclude that an appropriate description of the strongly correlated Cr d electrons is an essential issue for interpreting the material properties of this unusual Cr-based MAX phase.

Place, publisher, year, edition, pages
2012. Vol. 25, no 3, 035601- p.
Keyword [en]
MAX-phases, density functional theory
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-86148DOI: 10.1088/0953-8984/25/3/035601ISI: 000313100500011OAI: oai:DiVA.org:liu-86148DiVA: diva2:575130
Available from: 2012-12-18 Created: 2012-12-07 Last updated: 2017-12-07Bibliographically approved

Open Access in DiVA

fulltext(762 kB)307 downloads
File information
File name FULLTEXT01.pdfFile size 762 kBChecksum SHA-512
041d960abb1ddf1d670c74df7d82d2a783c41c20735ccc0daaefbaa632d87192cea070d12c7c13228c3a6e040f412d1b529a057253caff2c3aa041629d28227b
Type fulltextMimetype application/pdf

Other links

Publisher's full text

Authority records BETA

Magnuson, Martin

Search in DiVA

By author/editor
Magnuson, Martin
By organisation
Department of Physics, Chemistry and BiologyThe Institute of Technology
In the same journal
Journal of Physics: Condensed Matter
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar
Total: 307 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: 202 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