Superconductivity in sodalite-like yttrium hydride clathrates

Christoph Heil, Simone Di Cataldo, Giovanni B. Bachelet, Lilia Boeri

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Abstract

We report ab-initio calculations of the superconducting properties of two high-Tc sodalite-like clathrate yttrium hydrides, YH6 and YH10, within the fully anisotropic ME theory, including Coulomb corrections. For both compounds we find almost isotropic superconducting gaps, resulting from a uniform distribution of the electron-phonon coupling over phonon modes and electronic states of mixed Y and H character. The Coulomb screening is rather weak, resulting in a Morel-Anderson pseudopotential mu*= 0:11, at odds with claims of unusually large Tc in lanthanum hydrides. The corresponding critical temperatures at 300 GPa exceed room temperature (Tc = 290 K and 310 K for YH6 and YH10), in agreement with a previous isotropic-gap calculation. The different response of these two compounds to external pressure, along with a comparison to low-Tc superconducting YH3, may inspire strategies to improve the superconducting properties of this class of hydrides.
Original languageEnglish
Article number220502
Number of pages6
JournalPhysical Review / B
Volume99
Issue number22
Publication statusPublished - 10 Jun 2019

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sodalite
clathrates
yttrium
hydrides
superconductivity
lanthanum
pseudopotentials
critical temperature
screening
room temperature
electronics
electrons

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Superconductivity in sodalite-like yttrium hydride clathrates. / Heil, Christoph; Di Cataldo, Simone; Bachelet, Giovanni B. ; Boeri, Lilia.

In: Physical Review / B, Vol. 99, No. 22, 220502, 10.06.2019.

Research output: Contribution to journalArticleResearchpeer-review

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