Structural discontinuity in the hexagonal RTA1 compounds: Experiments and density-functional theory calculations

Structural discontinuity in the hexagonal RTA1 compounds : Experiments and density-functional theory calculations

Prchal, Jiri (author)

Javorsky, Pavel (author)

de Boer, Frank (author)

Divis, Martin (author)

Kitazawa, Hideaki (author)

Donni, Andreas (author)

Danis, Stanislav (author)

Sechovsky, Vladimir (author)

(creator_code:org_t)

2008
2008
English.
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 77:13, s. 134106-

Related links:: https://urn.kb.se/re...; show more...; https://doi.org/10.1...; show less...

Abstract Subject headings

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.

By the author/editor: Prchal, Jiri; Javorsky, Pavel; Rusz, Jan; de Boer, Frank; Divis, Martin; Kitazawa, Hideak ...; show more...; Donni, Andreas; Danis, Stanislav; Sechovsky, Vladi ...; show less...

About the subject

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