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  • Dahlqvist, Martin, et al. (author)
  • Correlation between magnetic state and bulk modulus of Cr2AlC
  • 2013
  • In: Journal of Applied Physics. - : American Institute of Physics (AIP). - 0021-8979 .- 1089-7550. ; 113:21
  • Journal article (peer-reviewed)abstract
    • The effect of magnetism on the bulk modulus (B0) of M2AlC (M  = Ti, V, and Cr) has been studied using first principles calculations. We find that it is possible to identify an energetically favorable magnetic Cr2AlC phase without using any adjustable parameter, such as the Hubbard U. Furthermore, we show that an in-plane spin polarized configuration has substantially lower B0 as compared to the non-magnetic model. The existences of local magnetic moments on Cr atoms considerably improve agreement between theory and experiment regarding trends in B0 for M2AlC phases.
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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Alling, Björn (1)
Rosén, Johanna (1)
Dahlqvist, Martin (1)
University
Linköping University (1)
Language
English (1)
Year
2013 (1)

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