First-principles study of magnetic frustration in FeSe epitaxial films on SrTiO${}_3$

Abstract

The effects of electron doping and phonon vibrations on the magnetic properties of monolayer and bilayer FeSe epitaxial films on SrTiO${}_3$ have been studied, respectively, using first-principles calculations with van der Waals correction. For monolayer FeSe epitaxial film, the combined effect of electron doping and phonon vibrations readily leads to magnetic frustration between the collinear antiferromagnetic state and the checkerboard antiferromagnetic Néel state. For bilayer FeSe epitaxial film, such magnetic frustration is much more easily induced by electron doping in its bottom layer than its top layer. The underlying physics is that the doped electrons are accumulated at the interface between the FeSe layers and the substrate. These results are consistent with existing experimental studies.

References in corpus (7)

• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• Superconductivity in single-layer films of FeSe with a transition temperature above 100 K
• The superconductivity at 18 K in LiFeAs system
• Antiferromagnetic superexchange interactions in LaOFeAs
• Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO${}_3$ (001): a first-principles study
• Effects of charge doping and constrained magnetization on the electronic structure of an FeSe monolayer
• A general group theoretical method to unfold band structures and its application

Cited by in corpus (3)

• Electronic structures of quasi-one-dimensional cuprate superconductors Ba${}_2$CuO${}_{3+\delta }$
• LaO as a candidate substrate for realizing superconductivity in FeSe epitaxial film
• Tetragonal-phase SnOFeSe: A possible parent compound of FeSe-based superconductor