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Stability and superconductivity of lanthanum and yttrium decahydrides

Accepted version
Peer-reviewed

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Abstract

Rare-earth hydrides can exhibit high-temperature superconductivity under high pressure. Here, we apply a crystal structure prediction method to the current record-holding $T_c$ material, LaH${10}$, and a candidate for even higher $T_c$, YH${10}$. We find a pressure-induced phase transition from the experimentally observed cubic LaH${10}$ phase to a new hexagonal phase at around 420 GPa. This hexagonal phase could explain experimental observations of hcp impurities in fcc samples. We find that YH${10}$ forms similar structures to LaH$_{10}$ and discuss the sensitivity of superconductivity calculations to the computational parameters used.

Description

Journal Title

Physical Review B

Conference Name

Journal ISSN

2469-9950
2469-9969

Volume Title

101

Publisher

American Physical Society (APS)

Rights and licensing

Except where otherwised noted, this item's license is described as All rights reserved
Sponsorship
Royal Society (WM150023)
Engineering and Physical Sciences Research Council (EP/P022596/1)
EPSRC (1948652)
Engineering and Physical Sciences Research Council (EP/L015552/1)
Engineering and Physical Sciences Research Council (EP/P020259/1)
Engineering and Physical Sciences Research Council (EP/P034616/1)

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