Abstract
Motivated by the absence of experimental superconductivity in the metallic phase of despite the predictions, we reanalyze its vibrational and superconducting properties at pressures GPa making use of first-principles techniques. In our calculations based on the self-consistent harmonic approximation method that treats anharmonicity beyond perturbation theory, we predict a strong anharmonic correction to the phonon spectra and demonstrate that the superconducting critical temperatures predicted in previous calculations based on the harmonic approximation are strongly suppressed by anharmonicity. The electron-phonon coupling concentrates on the lowest-energy hydrogen-character optical modes at the X point of the Brillouin zone. As a consequence of the strong anharmonic enhancement of their frequency, the electron-phonon coupling is suppressed by at least 30%. The suppression in makes smaller than 4.2 K above 120 GPa, which is well consistent with the experimental evidence. Our results underline that metal hydrides with hydrogen atoms in interstitial sites are subject to huge anharmonic effects.
- Received 29 January 2021
- Revised 26 March 2021
- Accepted 6 April 2021
DOI:https://doi.org/10.1103/PhysRevB.103.134305
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