Journal
JOURNAL OF APPLIED PHYSICS
Volume 113, Issue 21, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4808239
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Funding
- European Research Council under the European Community [258509]
- Swedish Research Council (VR) [621-2012-4425, 621-2011-4417]
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The effect of magnetism on the bulk modulus (B-0) 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 B-0 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 B-0 for M2AlC phases. (C) 2013 AIP Publishing LLC.
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