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• W2074843908 abstract "By using first-principles calculations, we have studied the atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO${}_{3}$ (001) with SrO or TiO${}_{2}$ termination. We find that both FeSe monolayer and bilayer on either termination behave like a slightly doped semiconductor with a collinear antiferromagnetic order on Fe ions. FeSe is adhered to the SrTiO${}_{3}$ surface by a dipole-dipole interaction. The Fermi surface is mainly of the contribution of Fe-$3d$ orbitals. The 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. For electron-doped SrTiO${}_{3}$ (001) with TiO${}_{2}$ termination, the Fermi level and the energy bands of the FeSe monolayer shift into the energy band gap of the substrate." @default.
• W2074843908 created "2016-06-24" @default.
• W2074843908 creator A5026333913 @default.
• W2074843908 creator A5043563677 @default.
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• W2074843908 date "2012-06-14" @default.
• W2074843908 modified "2023-10-16" @default.
• W2074843908 title "Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>(001): First-principles study" @default.
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• W2074843908 doi "https://doi.org/10.1103/physrevb.85.235123" @default.
• W2074843908 hasPublicationYear "2012" @default.
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