Journal
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
Volume 33, Issue 1, Pages 171-176Publisher
SPRINGER
DOI: 10.1007/s10948-019-05253-y
Keywords
Fe-based superconductors; Monolayer FeSe; SrTiO3; Density functional theory
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We use density functional theory to study the structure and the band structure of the monolayer FeSe deposited on the SrTiO3 substrate with the additional layer of Se between them. The top of the SrTiO3 is formed by the double TiOx layer with and without oxygen vacancies. Several structures with different arrangements of the additional Se atoms above the double TiOx layer are considered. Equilibrium structures were found, and the band structures for them were obtained. Near the Gamma = (0,0,0) point of the Brillouin zone, the hole Fermi surface pockets persist and, additionally, an electron pocket appears. Thus, neither the presence of the additional Se layer nor the oxygen vacancies in the double TiOx layer lead to the sinking of hole bands below the Fermi level near the Gamma point. The necessity to include the strong electronic correlations into account is discussed.
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