Correlation effects in the electronic and structural properties of Cr2AlC
2011 (English)In: PHYS STATUS SOLIDI-RAPID RE L, ISSN 1862-6254, Vol. 5, no 3, 122-124 p.Article in journal (Refereed) Published
In this Letter, we present the electronic and structural properties calculated by first principles GGA and GGA+U calculations of Cr2AlC, a member of the MAX phases family of compounds. While GGA fails to obtain a correct description, the GGA+U method successfully reproduces the experimental equilibrium volume and bulk modulus values of Cr2AlC, and predict it to be a ferromagnet. Therefore, correlation effects are crucial for the correct description of Cr2AlC, provided that a suitable value of U is chosen.
Place, publisher, year, edition, pages
2011. Vol. 5, no 3, 122-124 p.
MAX phases, ab-initio calculations, GGA plus U, correlations
Other Engineering and Technologies not elsewhere specified
IdentifiersURN: urn:nbn:se:kth:diva-31859DOI: 10.1002/pssr.201004508ISI: 000288178800012ScopusID: 2-s2.0-79952202798OAI: oai:DiVA.org:kth-31859DiVA: diva2:408349
FunderSwedish Research CouncilFormas
QC 201104042011-04-042011-03-282011-04-04Bibliographically approved