Hybrid exchange-correlation functional study of the structural, electronic, and mechanical properties of the MAX phases
2011 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 98, no 2, 021902- p.Article in journal (Refereed) Published
In this letter, we report on our results obtained with the hybrid functional HSE06 on the structural, electronic, and mechanical properties of the MAX phases. As a sample, we choose Ti2AlN, Ti2AlC, V2AlC, Nb2AlC, Ta2AlC, V2GeC, Ti3SiC2, and Ti4AlN3, which cover all the known types of MAX phases. From our calculations, we have found that V2GeC has the magnetically ordered ground state. Our results are compared to available experimental data, and it is shown that the HSE06 functional can be used as a predictive tool to study the properties of this family of compounds.
Place, publisher, year, edition, pages
2011. Vol. 98, no 2, 021902- p.
IdentifiersURN: urn:nbn:se:kth:diva-31648DOI: 10.1063/1.3536513ISI: 000286470800021ScopusID: 2-s2.0-78751549609OAI: oai:DiVA.org:kth-31648DiVA: diva2:405109
FunderSwedish Research CouncilFormas
QC 201103212011-03-212011-03-212011-03-21Bibliographically approved