Structural discontinuity in the hexagonal RTA1 compounds: Experiments and density-functional theory calculations
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 13, 134106- p.Article in journal (Refereed) Published
An anomalous behavior of the lattice parameters is reported for RTAl and R(T,T-')Al compounds, with R a rare-earth element and T and T-' transition metals or Cu. In these compounds, which crystallize in the hexagonal ZrNiAl-type of structure, an abrupt transition in the temperature or composition dependence of the lattice constants a and c is observed with the common feature that values of the c/a ratio around 0.565-0.575 are generally not realized. Total-energy calculations based on density-functional theory show the occurrence of two close energy minima, which explains the observed structural instability and the associated transitions.
Place, publisher, year, edition, pages
2008. Vol. 77, no 13, 134106- p.
IdentifiersURN: urn:nbn:se:uu:diva-110224DOI: 10.1103/PhysRevB.77.134106ISI: 000255457200029OAI: oai:DiVA.org:uu-110224DiVA: diva2:275601