Correlation between magnetic state and bulk modulus of Cr2AlC
2013 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 113, no 21Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
American Institute of Physics (AIP) , 2013. Vol. 113, no 21
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-96430DOI: 10.1063/1.4808239ISI: 000320674500104OAI: oai:DiVA.org:liu-96430DiVA: diva2:641924
Funding Agencies|European Research Council under the European Community|258509|Swedish Research Council (VR)|621-2012-4425621-2011-4417|2013-08-202013-08-192014-02-25