Correlation between magnetic state and bulk modulus of Cr2AlC | Zendy

Martin Dahlqvist | Zendy; Björn Alling | Zendy; Johanna Rosén | Zendy

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Correlation between magnetic state and bulk modulus of Cr2AlC

Author(s) -

Martin Dahlqvist,

Björn Alling,

Johanna Rosén

Publication year - 2013

Publication title -

journal of applied physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.699

H-Index - 319

eISSN - 1089-7550

pISSN - 0021-8979

DOI - 10.1063/1.4808239

Subject(s) - magnetism , condensed matter physics , magnetic moment , materials science , bulk modulus , physics

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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