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Regensburg 2019 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 38: f-Electron Systems and Heavy Fermions

TT 38.11: Vortrag

Mittwoch, 3. April 2019, 12:30–12:45, H23

Electronic structure, magnetism, lattice dynamics and thermodynamic stability of fcc UH2 — •Lukas Kyvala1, Ladislav Havela2, and Dominik Legut11VSB - Technical University of Ostrava, 17. listopadu 15, 70833 Ostrava-Poruba, Czech Republic — 2Charles University, Ke Karlovu 5, 12116 Prague, Czech Republic

Uranium metal is known to form two different hydrides with the stoichiometry 1:3 (α and β UH3). Although the other 5 f-elements as Pu, Np or Th exist in dihydride form, UH2 was not reported for very long time. Hovewer, recent work [1] showed that fcc uranium dihydride can exist, if it is synthetized as a thin film.

Using the density funcitonal theory calculations employing VASP code we investigated electronic structure, mechanical and magnetic properties, lattice dynamics and thermodynamic stability of fcc uranium dihydride. The change of the magnetic order as well the thermodynamic stability vs. parent structure of UH3 is discussed.

A detailed comparison of thermodynamics and electronic structure of UH2 with UH3 shed on the light on the question why UH2 can be stabilized as thin film and not in a bulk form.
L. Havela, M. Paukov, M. Dopita, L. Horak, D. Drozdenko, M. Divis, I. Turek, D. Legut, L. Kyvala, T. Gouder, A. Seibert, and F. Huber, Inorganic Chemistry (2018)

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