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.

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Cited by in corpus (10)

• Antiferromagnetic order in epitaxial FeSe films on SrTiO3
• Topological superconducting states in monolayer FeSe/SrTiO${}_3$
• Magnetic fluctuations and spin-spirals in single-layer FeSe
• Electronic structures of quasi-one-dimensional cuprate superconductors Ba${}_2$CuO${}_{3+\delta }$
• Band structure and charge doping effects of potassium-adsorbed FeSe/SrTiO3 system
• Effects of interface oxygen vacancies on electronic bands of FeSe/SrTiO3(001)
• First-principles study of FeSe epitaxial films on SrTiO3
• Tuning the magnetism of the top-layer FeAs on BaFe${}_2$As${}_2$(001): First-principles study
• LaO as a candidate substrate for realizing superconductivity in FeSe epitaxial film
• Tetragonal-phase SnOFeSe: A possible parent compound of FeSe-based superconductor