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

Ostanin, S.; Borisov, V.; Fedorov D., V.; Salamatov E., I.; Ernst, A.; Mertig, I.

doi:10.1088/1361-648X/aaf5b0

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

MPS-Authors

Ostanin, S.
Max Planck Institute of Microstructure Physics, Max Planck Society;

Borisov, V.
Max Planck Institute of Microstructure Physics, Max Planck Society;

Fedorov D., V.
Max Planck Institute of Microstructure Physics, Max Planck Society;

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Ernst, A.
Max Planck Institute of Microstructure Physics, Max Planck Society;

Mertig, I.
Max Planck Institute of Microstructure Physics, Max Planck Society;

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https://doi.org/10.1088/1361-648X/aaf5b0
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Citation

Ostanin, S., Borisov, V., Fedorov D., V., Salamatov E., I., Ernst, A., & Mertig, I. (2019). Role of tetrahedrally coordinated dopants in palladium hydrides on their superconductivity and inverse isotope effect. Journal of Physics: Condensed Matter, 31(7): 075703. doi:10.1088/1361-648X/aaf5b0.

Cite as: https://hdl.handle.net/21.11116/0000-0009-0CCB-6

Abstract

Absorption of hydrogen by palladium causes PdH to become superconducting below T_c ≈ 9 K. Due to the presence of one octapore and two tetrapores per each Pd atom, it is believed that T_c of PdH_x>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-T_c 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.