First-principles study of magnetic frustration in FeSe epitaxial films on SrTiO₃

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 N\'eel 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.