Ab initio study of cross-interface electron-phonon couplings in FeSe thin films on SrTiO ₃ and BaTiO ₃

We study the electron-phonon coupling strength near the interface of monolayer and bilayer FeSe thin films on SrTiO3, BaTiO3, and oxygen-vacant SrTiO3 substrates, using ab initio methods. The calculated total electron-phonon coupling strength λ=0.2-0.3 cannot account for the high Tc∼70K observed in these systems through the conventional phonon-mediated pairing mechanism. In all of these systems, however, we find that the coupling constant of a polar oxygen branch peaks at q=0 with negligible coupling elsewhere, while the energy of this mode coincides with the offset energy of the replica bands measured recently by angle-resolved photoemission spectroscopy experiments. But the integrated coupling strength for this mode from our current calculations is still too small to produce the observed high Tc, even through the more efficient pairing mechanism provided by the forward scattering. We arrive at the same qualitative conclusion when considering a checkerboard antiferromagnetic configuration in the Fe layer. In light of the experimental observations of the replica band feature and the relatively high Tc of FeSe monolayers on polar substrates, our results point towards a cooperative role for the electron-phonon interaction, where the cross-interface interaction acts in conjunction with a purely electronic interaction. We also discuss a few scenarios where the coupling strength obtained here may be enhanced.