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Elastic constants of La, LaH2, and LaH3

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Abstract

The elastic constants of cubic close-packed lanthanum and its stoichiometric interstitial hydrides LaH2 and LaH3 with cubic structures of the fluorite type and the D03 type, respectively, were calculated from first principles. Whereas the cubic structure has to be assumed to be indeed the ground-state structure of the dihydride, an orthorhombic distortion was proposed for the trihydride. Hence, the elastic constants were calculated for the orthorhombic distorted structure in addition.

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Acknowledgments

The authors wish to thank Walter Wolf and Ferenc Karsai for numerous interesting discussions. The support of the Austrian Science Fund FWF (project no.  P19205-N19) is gratefully acknowledged. Parts of the calculations were performed on the Vienna Scientific Clusters VSC1 and VSC2.

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Authors and Affiliations

  1. Institut für Physikalische Chemie, Universität Wien, Währinger Straße 42, 1090, Wien, Austria

    Gunther Schöllhammer & Peter Herzig

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  1. Gunther Schöllhammer
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  2. Peter Herzig
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Correspondence to Gunther Schöllhammer.

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Dedicated with best wishes to Prof. Herbert Ipser on the occasion of his 65th birthday.

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Schöllhammer, G., Herzig, P. Elastic constants of La, LaH2, and LaH3 . Monatsh Chem 143, 1325–1328 (2012). https://doi.org/10.1007/s00706-012-0775-8

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  • DOI: https://doi.org/10.1007/s00706-012-0775-8

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