Chemically tuning stability and superconductivity of Pd–H compounds: A routine to high temperature superconductivity under modest pressures.

Motivated by searching room-temperature superconductors that could be realized near ambient conditions, palladium hydrides were chosen as the research subject considering that they can stably exist under ambient conditions, and Li as an electron donor for its outstanding performance in chemically tuning stability. A novel cubic phase structure of Li2PdH6 with a remarkably high estimated Tc of ∼165 K at 90 GPa was found using particle swarm optimization algorithm calculations. The superconducting behavior persists down to 10 GPa with a high Tc of 106.382 K. Even though the parent binary Pd–H system is not a good superconductor, the introduction of extra electrons breaks up the H2 molecules, inducing the increase of atomic hydrogen compared with parent hydride, which is necessary for outstanding superconducting behavior. The existence of relatively soft phonons associated with the H atoms in phonon dispersion curves is responsible for its high-Tc. Our results indicated that the doping of Li to binary hydrides, especially to binary hydrides with low-Tc that exist under ambient pressure, can produce robust phonon-mediated superconductivity. This may be a strategy to design and optimize room-temperature superconductors that can be synthesized under modest pressure. The findings may pave the way for realizing new high-Tc superconductors in experiments under lower pressure than recently documented superconducting hydrides. [ABSTRACT FROM AUTHOR]