uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • 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
Role of correlation and relativistic effects in MAX phases
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2012 (English)In: Journal of Materials Science, ISSN 0022-2461, E-ISSN 1573-4803, Vol. 47, no 21, 7615-7620 p.Article in journal (Refereed) Published
Abstract [en]

We have performed the ab initio calculations to study the role of correlation and relativistic effects in MAX phases. As of now, there are more than 50 MAX phases reported in the literature; however, we have chosen two MAX phases, namely Cr2AlC and Ta2AlC, as representatives of MAX phases for our study as they are very poorly described from calculation point of view. Our results show that correlation effects are very important to understand the electronic and mechanical properties of Cr2AlC, but not so important for Ta2AlC. We have also studied the relativistic effects on Ta2AlC and our calculations show that going from scalar to fully relativistic effects does not have any significant effect on the electronic and mechanical properties of Ta2AlC. We conclude that Ta2AlC is a weakly correlated system, whereas Cr2AlC is a strongly correlated system. Further experiments are needed to explain the discrepancy between theory and experiments.

Place, publisher, year, edition, pages
2012. Vol. 47, no 21, 7615-7620 p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-181386DOI: 10.1007/s10853-012-6609-6ISI: 000307520900026OAI: oai:DiVA.org:uu-181386DiVA: diva2:557705
Available from: 2012-09-28 Created: 2012-09-24 Last updated: 2017-12-07Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Sun, WeiweiLuo, WeiAhuja, Rajeev

Search in DiVA

By author/editor
Sun, WeiweiLuo, WeiAhuja, Rajeev
By organisation
Materials Theory
In the same journal
Journal of Materials Science
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 439 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • 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