Temperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride.

ABSTRACT: In this work, we resolve conflicting experimental and theoretical findings related to the dynamical stability and superconducting properties of [Formula: see text]-LuH₃, which was recently suggested as the parent phase harboring room-temperature superconductivity at near-ambient pressures. Including temperature and quantum anharmonic lattice effects in our calculations, we demonstrate that the theoretically predicted structural instability of the [Formula: see text] phase near ambient pressures is suppressed for temperatures above 200 K. We provide a p-T phase diagram for stability up to pressures of 6 GPa, where the required temperature for stability is reduced to T > 80 K. We also determine the superconducting critical temperature T_c of [Formula: see text]-LuH₃

SUBMITTER: Lucrezi R 

PROVIDER: S-EPMC10781996 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature