Role of tetrahedrally coordinated dopants in palladium hydrides on their superconductivity and inverse isotope effect.

Absorption of hydrogen by palladium causes PdH to become superconducting below [Formula: see text]. Due to the presence of one octapore and two tetrapores per each Pd atom, it is believed that [Formula: see text] of PdH[Formula: see text] should increase further. Here, using ab initio calculation we show that (i) H placed in tetrapores of PdH[Formula: see text] induces a wide optical gap in the phonon density of states, which significantly reduces the electron-phonon coupling, and that (ii) the energetically preferable octapores filled by H enable the 9 K superconductivity only.