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Issue 12, 2006
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Prediction of thermodynamic stability and electronic structure of novel ternary lanthanide hydrides

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Abstract

We theoretically examine four hypothetical ternary lanthanide hydrides, CsLnIIH3 and Cs2LnIIH4, where LnII = Yb, Tm. We optimize their crystal unit cells in the BaTiO3 and K2NiF4 structures, respectively, and compute their electronic band structures. Our calculations indicate that the novel hydrides should be unstable with respect to decomposition into binaries (CsH and LnIIH2); ternaries would form only under elevated pressure (>7–22 GPa). We predict that significant perturbation of the electronic and magnetic properties of CsYbIIH3 and Cs2YbIIH4 will take place via a progressive exchange of f14 YbII for f13 TmII, while promoting magnetic ordering and valence fluctuations. Analysis of the phonon dispersion for these hydrides suggests that metallic forms of doped CsLnIIH3 and Cs2LnIIH4 would exhibit substantially high Debye temperatures of ∼1800 K. This is likely to prompt moderate-TC superconductivity in these as yet unknown materials.

Graphical abstract: Prediction of thermodynamic stability and electronic structure of novel ternary lanthanide hydrides

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Publication details

The article was received on 18 Oct 2005, accepted on 12 Dec 2005 and first published on 03 Jan 2006


Article type: Paper
DOI: 10.1039/B514773E
Citation: J. Mater. Chem., 2006,16, 1154-1160
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    Prediction of thermodynamic stability and electronic structure of novel ternary lanthanide hydrides

    T. Jaroń, W. Grochala and R. Hoffmann, J. Mater. Chem., 2006, 16, 1154
    DOI: 10.1039/B514773E

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