Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO${}_3$ (001): a first-principles study

Abstract

By the first-principles electronic structure calculations, we have studied electronic structures of FeSe monolayer and bilayer thin films on SrTiO${}_3$ (001) with SrO-termination or TiO${}_2$ termination. We find that both FeSe monolayer and bilayer on either termination behave like a slightly doped semiconductor and a collinear antiferromagnetic order on Fe ions. There is no substantial charge transfer between the FeSe layers and the substrate. FeSe is adhered to the SrTiO${}_3$ surface by a dipole-dipole interaction. The Fermi surface is mainly the contribution of Fe-3d orbitals. A valence band contributed mainly by the O-$2p$ orbitals in the TiO${}_2$ layer is located slightly below the Fermi level, which can become conducting upon a small doping of holes.

arXiv comment8 pages and 16 figures; updating some figures

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• High temperature superconducting FeSe films on SrTiO3 substrates
• Observation of Double-Dome Superconductivity in Potassium-Doped FeSe Thin Films
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