Electronic structure of FeSe monolayer superconductors

TL;DR

This paper reviews theoretical and experimental insights into the electronic band structure of FeSe monolayer superconductors, highlighting differences from FeAs systems and implications for superconductivity mechanisms.

Contribution

It provides detailed first-principles calculations and comparisons with ARPES data, emphasizing the unique electronic features of FeSe monolayers and their impact on superconductivity theories.

Findings

Absence of hole pockets at b6-point in Fermi surface

Correlation effects on Fe-3d states are moderate

Presence of TiO_2 surface states may enhance T_c

Abstract

We review a variety of theoretical and experimental results concerning electronic band structure of superconducting materials based on FeSe monolayers. Three type of systems are analyzed: intercalated FeSe systems A_xFe_2Se_{2-x}S_x and [Li_{1-x}Fe_xOH]FeSe as well as the single FeSe layer films on SrTiO_3 substrate. We present the results of detailed first principle electronic band structure calculations for these systems together with comparison with some experimental ARPES data. The electronic structure of these systems is rather different from that of typical FeAs superconductors, which is quite significant for possible microscopic mechanism of superconductivity. This is reflected in the absence of hole pockets of the Fermi surface at \Gamma-point in Brillouin zone, so that there are no "nesting" properties of different Fermi surface pockets. LDA+DMFT calculations show that correlation effects on Fe-3d states in the single FeSe layer are not that strong as in most of FeAs systems. As a result, at present there is no theoretical understanding of the formation of rather "shallow" electronic bands at M points. LDA calculations show that the main difference in electronic structure of FeSe monolayer on SrTiO_3 substrate from isolated FeSe layer is the presence of the band of O-2p surface states of TiO_2 layer on the Fermi level together with Fe-3d states, which may be important for understanding the enhanced T_c values in this system. We briefly discuss the implications of our results for microscopic models of superconductivity.