Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO₃ (001): a first-principles study

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.