<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Esswein, Tobias</dc:creator> <dc:creator>Spaldin, Nicola A.</dc:creator> <dc:date>2022-11-04</dc:date> <dc:description>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] 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 is largest in the [001] direction and weakest in the [111] direction. This is in contrast to the experimentally measured critical temperatures, which are highest for the (111) plane, pointing to a non-BCS character of the superconductivity. The strong localization of λ in the soft optical modes around Γ suggests an importance of ferroelectric soft-mode fluctuations.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2022.136</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:7z-wx</dc:identifier> <dc:identifier>mcid:2022.136</dc:identifier> <dc:identifier>oai:materialscloud.org:1469</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>electron-phonon coupling</dc:subject> <dc:subject>KTaO3</dc:subject> <dc:subject>ab initio</dc:subject> <dc:title>First-principles calculation of electron-phonon coupling in doped KTaO₃</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>