Effects of interface oxygen vacancies on electronic bands of FeSe/SrTiO3(001)

Abstract

Modifications of the electronic bands of thin FeSe films due to oxygen vacancies in the supporting SrTiO 3 (001) substrate - and the interplay with spin-orbit coupling, magnetism, and epitaxy - are investigated by first-principles supercell calculations. Unfolded (k-projected) bands show that the oxygen vacancies both provide electron doping to the interface FeSe layer and also have notable effects on the details of the bands around the Fermi level, including renormalizing the width of the Fe-3d band near the Fermi level by a factor of about 0.6, and causing a splitting of ~40 meV at the M point for the checkerboard antiferromagnetic configuration. For an FeSe bilayer, the modifications to the bands are mainly limited to the interface FeSe layer. While spin-orbit-coupling induced band splittings of ~30 meV at M for the ideal FeSe/SrTiO3 (001) interfaces are comparable to the splitting due to oxygen vacancies, the effects are not simply additive. Calculations and comparison to our scanning tunneling microscopy images of MBE-grown FeSe films on SrTiO3 (001) suggest that a common defect may be Se bound to an oxygen vacancy at the interface

References in corpus (27)

• Van der Waals density functionals applied to solids
• Unconventional sign-reversing superconductivity in LaFeAsO_(1-x)F_x
• Unconventional pairing originating from disconnected Fermi surfaces in superconducting LaFeAsO${}_{1-x}$F${}_x$}
• Interface induced high temperature superconductivity in single unit-cell FeSe films on SrTiO3
• Superconductivity in single-layer films of FeSe with a transition temperature above 100 K
• Phase Diagram and High Temperature Superconductivity at 65 K in Tuning Carrier Concentration of Single-Layer FeSe Films
• Interfacial mode coupling as the origin of the enhancement of Tc in FeSe films on SrTiO3
• Interface-induced superconductivity and strain-dependent spin density wave in FeSe/SrTiO3 thin films
• Electronic Origin of High Temperature Superconductivity in Single-Layer FeSe Superconductor
• Direct observation of high temperature superconductivity in one-unit-cell FeSe films
• Electric-field-induced superconductivity in electrochemically-etched ultrathin FeSe films on SrTiO3 and MgO
• Critical role of substrate in the high temperature superconductivity of single layer FeSe on Nb:BaTiO${}_3$
• Interface induced high temperature superconductivity in single unit-cell FeSe films on SrTiO3(110)
• Epitaxial graphene on SiC(0001): More than just honeycombs
• High temperature superconducting FeSe films on SrTiO3 substrates
• Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO${}_3$ (001): a first-principles study
• Revealing the substrate origin of the linear dispersion of silicene/Ag(111)
• Dichotomy of Electronic Structure and Superconductivity between Single-Layer and Double-Layer FeSe/SrTiO3 Films
• Observation of high-Tc superconductivity in rectangular FeSe/STO(110) monolayer
• Revealing the Empty-State Electronic Structure of Single-Unit-Cell FeSe/SrTiO${}_3$
• Effects of charge doping and constrained magnetization on the electronic structure of an FeSe monolayer
• The interfacial effects on the spin density wave in FeSe/SrTiO3 thin film
• Spin-Orbit Interactions and the Nematicity Observed in the Fe-Based Superconductors
• Oxygen Vacancy Induced Flat Phonon Mode at FeSe /SrTiO3 interface
• Do Se vacancies electron dope monolayer FeSe?
• First-principles study of magnetic frustration in FeSe epitaxial films on SrTiO${}_3$
• Band structure and charge doping effects of potassium-adsorbed FeSe/SrTiO3 system

Cited by in corpus (10)

• Layer k-projection and unfolding electronic bands at interfaces
• Resilient nodeless $d$-wave superconductivity in monolayer FeSe
• Effects of magnetic dopants in (Li${}_{0.8}$M${}_{0.2}$OH)FeSe (M = Fe, Mn, Co): a density-functional theory study using band unfolding technique
• Evidence for d-wave superconductivity in single layer FeSe/SrTiO3 probed by quasiparticle scattering off step edges
• Magnetic fluctuations and spin-spirals in single-layer FeSe
• Electronic structure of FeSe monolayer superconductors: shallow bands and correlations
• Intrinsic interfacial van der Waals monolayers and their effect on the high-temperature superconductor FeSe/SrTiO${}_3$
• Multiferroic metal-PbNb${}_{0.12}$Ti${}_{0.88}$O${}_{3-\delta }$ films on Nb-doped STO
• KPROJ: A Program for Unfolding Electronic and Phononic Bands
• Modulation doping of the FeSe monolayer on SrTiO${}_3$