First-principles Study of Electronic Structure, Mechanical and Superconducting Properties of Palladium Hydride

The Structural, electronic and elastic properties of mono and dihydrides of Palladium were investigated by using first-principles calculation based on density functional theory as implemented in the Vienna ab-initio simulation package. It was revealed that the calculated lattice parameters were in agreement with the experimental results. A pressure-induced structural phase transition from ZB to NaCl was observed at a pressure of 11 GPa for PdH. A high superconducting transition temperature (Tc) of 18.76 K was obtained for PdH2.