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

Article

关键词: SINGLE-LAYER FESE;    HIGH-TEMPERATURE SUPERCONDUCTIVITY;    TOTAL-ENERGY CALCULATIONS;    ORIGIN;   

DOI  :  10.1103/PhysRevB.91.045107

来源: SCIE

【 摘 要 】

The effects of electron doping and phonon vibrations on the magnetic properties of monolayer and bilayer FeSe epitaxial films on SrTiO3 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 tomagnetic frustration between the collinear antiferromagnetic state and the checkerboard antiferromagnetic Neel 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.

【 授权许可】

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