Hydrogen-rich
compounds are considered most likely to achieve room-temperature
superconductivity since the critical temperature (T
c) above 250 K was observed in lanthanum hydride. Exploring
the high-temperature superconductivity in rare-earth metal hydrides
becomes very interesting. Based on the particle swarm optimization
for crystal structures and first-principles calculations, we investigate
the crystal structures, phase stability, metallization, and possible
superconducting properties of terbium hydride (TbH
n
, n = 1 – 12) under pressure. Our
results show that terbium hydride is a potential high-temperature
superconductor under high pressures. It stably exists at different
pressure conditions by adjusting the H content. Specifically, the
H atomic cage structure can be observed in most terbium hydrides,
and the number of H atoms in the cage sublattice increases with the
stoichiometry of H in TbH
n
. We demonstrate
that the high T
c value is closely related
to this cage sublattice and it increases with increasing H content
in terbium hydride. The highest T
c above
270 K is predicted in TbH10 at 250 GPa for Fm3̅m and 310 GPa for R3̅m space group. This result indicates that the superconductivity
with T
c close to or beyond lanthanum hydride
can be achieved in other rare-earth metal hydrides.
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