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  • Prchal, Jiri, et al. (author)
  • Structural discontinuity in the hexagonal RTA1 compounds : Experiments and density-functional theory calculations
  • 2008
  • In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 77:13, s. 134106-
  • Journal article (peer-reviewed)abstract
    • 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.
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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Rusz, Jan (1)
Danis, Stanislav (1)
De Boer, Frank (1)
Divis, Martin (1)
Prchal, Jiri (1)
Javorsky, Pavel (1)
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Kitazawa, Hideaki (1)
Donni, Andreas (1)
Sechovsky, Vladimir (1)
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University
Uppsala University (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
2008 (1)

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