title: 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.
authors.affiliation: State Key Laboratory of Surface Physics, Key Laboratory for Computational Physical Sciences (MOE), Collaborative Innovation Center of Advanced Microstructure, Department of Physics, Fudan University, Shanghai 200433, China.
authors.forename: Yun
authors.initials: Y
authors.lastname: Xie
authors.affiliation: State Key Laboratory of Surface Physics, Key Laboratory for Computational Physical Sciences (MOE), Collaborative Innovation Center of Advanced Microstructure, Department of Physics, Fudan University, Shanghai 200433, China.
authors.forename: Hai-Yuan
authors.initials: HY
authors.lastname: Cao
authors.affiliation: State Key Laboratory of Surface Physics, Key Laboratory for Computational Physical Sciences (MOE), Collaborative Innovation Center of Advanced Microstructure, Department of Physics, Fudan University, Shanghai 200433, China.
authors.forename: Yang
authors.initials: Y
authors.lastname: Zhou
authors.affiliation: Key Laboratory of Polar Materials and Devices (MOE), East China Normal University, Shanghai 200241, China.
authors.forename: Shiyou
authors.initials: S
authors.lastname: Chen
authors.affiliation: State Key Laboratory of Surface Physics, Key Laboratory for Computational Physical Sciences (MOE), Collaborative Innovation Center of Advanced Microstructure, Department of Physics, Fudan University, Shanghai 200433, China.
authors.forename: Hongjun
authors.initials: H
authors.lastname: Xiang
authors.affiliation: State Key Laboratory of Surface Physics, Key Laboratory for Computational Physical Sciences (MOE), Collaborative Innovation Center of Advanced Microstructure, Department of Physics, Fudan University, Shanghai 200433, China.
authors.forename: Xin-Gao
authors.initials: XG
authors.lastname: Gong