Superconductivity in sodalite-like yttrium hydride clathrates

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.

References in corpus (5)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Superconductive "sodalite"-like clathrate calcium hydride at high pressures
• Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
• What superconducts in sulfur hydrides under pressure, and why
• Accurate bare susceptibilities from full-potential $\text{ab initio}$ calculations

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