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We use density functional theory to study the structure and the band structure of the monolayer FeSe deposited on the SrTiO$_3$ substrate with the additional layer of Se between them. Top of the SrTiO$_3$ is formed by the double TiO layer with and without oxygen vacancies. Several structures with different arrangements of the additional Se atoms above the double TiO layer is 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 TiO layer leads to the sinking of hole bands below the Fermi level near the $Gamma$ point. Necessity to include the strong electronic correlations into account is discussed.
Monolayer FeSe on SrTiO$_3$ superconducts with reported $T_mathrm{c}$ as high as 100 K, but the dramatic interfacial $T_mathrm{c}$ enhancement remains poorly understood. Oxygen vacancies in SrTiO$_3$ are known to enhance the interfacial electron dopi
The accurate theoretical description of the underlying electronic structures is essential for understanding the superconducting mechanism of iron-based superconductors. Compared to bulk FeSe, the superconducting single-layer FeSe/SrTiO3 films exhibit
The recent discovery of superconductivity in the so-called iron-oxypnictide family of compounds has generated intense interest. The layered crystal structure with transition metal ions in planar square lattice form and the discovery of spin-density-w
FeSe is a fascinating superconducting material at the frontier of research in condensed matter physics. Here we provide an overview on the current understanding of the electronic structure of FeSe, focusing in particular on its low energy electronic
Electronic correlations were long suggested not only to be responsible for the complexity of many novel materials, but also to form essential prerequisites for their intriguing properties. Electronic behavior of iron-based superconductors is far from