Theory Department
Max Planck Institute of Microstructure Physics
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Ostanin, S., Borisov, V, Fedorov D., V, Salamatov E., I, Ernst, A., Mertig, I.

Role of tetrahedrally coordinated dopants in palladium hydrides on their superconductivity and inverse isotope effect
Journal of Physics: Condensed Matter 31, (7),pp 075703/1-6 (2019)
Absorption of hydrogen by palladium causes PdH to become superconducting below Tc ≈ 9 K. Due to the presence of one octapore and two tetrapores per each Pd atom, it is believed that Tc of PdHx > 1, should increase further. Here, using ab initio calculation we show that (i) H placed in tetrapores of PdHx 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. This scenario may close a long-standing problem of the high-Tc palladium hydrides. Moreover, simulating the pore population by H and D, within ab initio molecular dynamics, we are able to explain the inverse isotope effect in the framework of the Bardeen-Cooper-Schrieffer theory.

TH-2019-01