Effects of metallic spacer in layered superconducting Sr2(Mg$_y$Ti$_{1-y}$)O3FeAs

TL;DR

This study investigates how varying Mg content in Sr2(Mg$_y$Ti$_{1-y}$)O3FeAs affects its electronic structure and superconducting properties, revealing the importance of metallic spacer layers for superconductivity.

Contribution

First principles calculations of y=0 and y=0.5 compounds elucidate the electronic and magnetic roles of Sr2(Mg$_y$Ti$_{1-y}$)O3 layers in superconductivity.

Findings

Maximum Tc of ~40 K at y=0.2

Insulating Sr2(Mg$_{0.5}$Ti$_{0.5}$)O3 layers lead to Fe pnictide-like Fermiology

Metallic Sr2TiO3 layers cause significant Fermi surface changes and potential magnetic ordering

Abstract

The highly two-dimensional superconducting system Sr2(Mg$_y$Ti$_{1-y}$)O3FeAs, recently synthesized in the range of 0.2 < y < 0.5, shows an Mg concentration-dependent $T_c$. Reducing the Mg concentration from y=0.5 leads to a sudden increase in $T_c$, with a maximum $T_c$ ~40 K at y=0.2. Using first principles calculations, the unsynthesized stoichiometric y=0 and the substoichiometric y=0.5 compounds have been investigated. For the 50% Mg-doped phase (y=0.5), Sr2(Mg$_y$Ti$_{1-y}$)O3 layers are completely insulating spacers between FeAs layers, leading to the fermiology such as that found for other Fe pnictides. At y=0, representing a phase with metallic Sr2TiO3 layers, the $\Gamma$-centered Fe-derived Fermi surfaces (FSs) considerably shrink or disappear. Instead, three $\Gamma$-centered Ti FSs appear, and in particular two of them have similar size, like in MgB2. Interestingly, FSs have very low Fermi velocity in large fractions: the lowest being 0.6$\times10^6$ cm/s. Furthermore, our fixed spin moment calculations suggest the possibility of magnetic ordering, with magnetic Ti and nearly nonmagnetic Fe ions. These results indicate a crucial role of Sr2(Mg$_y$Ti$_{1-y}$)O3 layers in this superconductivity.