First-principles calculation of electron-phonon coupling in doped KTaO₃

DOI

Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO3 single crystals, we calculate the electron-phonon coupling strength, λ, of doped KTaO3 along the reciprocal-space high-symmetry directions. Using the Wannier-function approach implemented in the EPW package, we calculate λ across the experimentally covered doping range and compare its mode-resolved distribution along the [001], [110] and [111] reciprocal-space directions. We find that the electron-phonon coupling is strongest in the optical modes around the Γ point, with some distribution to higher k values in the [001] direction. The electron-phonon coupling strength as a function of doping has a dome-like shape in all three directions and its integrated total is largest in the [001] direction and smallest in the [111] direction, in contrast to the experimentally measured trends in critical temperatures. This disagreement points to a non-BCS character of the superconductivity. Instead, the strong localization of λ in the soft optical modes around Γ suggests an importance of ferroelectric soft-mode fluctuations, which is supported by our findings that the mode-resolved λ values are strongly enhanced in polar structures. The inclusion of spin-orbit coupling has negligible influence on our calculated mode-resolved λ values.

Identifier
DOI https://doi.org/10.24435/materialscloud:sn-xs
Related Identifier https://doi.org/10.48550/arXiv.2210.14113
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:83-xf
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1612
Provenance
Creator Esswein, Tobias; Spaldin, Nicola A.
Publisher Materials Cloud
Contributor Esswein, Tobias; Spaldin, Nicola A.
Publication Year 2023
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/markdown; application/zip; text/plain
Discipline Materials Science and Engineering