Oxygen Vacancy Induced Flat Phonon Mode at FeSe /SrTiO3 interface

Abstract

A high-frequency optical phonon mode of SrTiO3 (STO) was found to assist the high-temperature superconductivity observed recently at the interface between monolayer FeSe and STO substrate. However, the origin of this mode is not clear. Through first-principles calculations, we find that there is a novel polar phonon mode on the surface layers of the STO substrate, which does not exist in the STO crystals. The oxygen vacancies near the FeSe/STO interface drives the dispersion of this phonon mode to be flat and lowers its energy, whereas the charge transfer between STO substrate and FeSe monolayer further reduces its energy to 81 meV. This energy is in good agreement with the experimental value fitted by Lee et al. for the phonon mode responsible for the observed replica band separations and the increased superconducting gap. The oxygen-vacancy-induced flat and polar phonon mode provides clues for understanding the origin of high Tc superconductivity at the FeSe/STO interface.

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References in corpus (4)

• Superconductivity in single-layer films of FeSe with a transition temperature above 100 K
• Thorium-doping induced superconductivity up to 56 K in Gd1-xThxFeAsO
• High temperature superconducting FeSe films on SrTiO3 substrates
• Origin of the large phonon band-gap in SrTiO3 and the vibrational signatures of ferroelectricity in ATiO3 perovskite: First principles lattice dynamics and inelastic neutron scattering of PbTiO3, BaTiO3 and SrTiO3

Cited by in corpus (3)

• Monolayer FeSe on SrTiO${}_3$
• Origin of charge transfer and enhanced electron-phonon coupling in single unit-cell FeSe films on SrTiO3
• Interface high-temperature superconductivity