Strain effects on the electronic structure of the FeSe0.5Te0.5 superconductor

TL;DR

This study uses first-principles calculations to examine how different types of strain affect the electronic structure of FeSe0.5Te0.5, revealing minimal changes in density of states but notable effects on Fermi surface nesting, supporting spin-fluctuation mediated superconductivity.

Contribution

First-principles analysis of strain effects on FeSe0.5Te0.5's electronic structure, highlighting the robustness of density of states and changes in Fermi surface nesting under stress.

Findings

Density of states at the Fermi level remains largely unaffected by strain.

Fermi surface nesting intensity diminishes under in-plane compressive strain.

Results align with experimental data and support spin-fluctuation mediated superconductivity.

Abstract

The electronic structure of the strained FeSe0.5Te0.5 superconductor has been investigated from first principles. Our calculation results indicate that the influence of hydrostatic, biaxial or uniaxial compressive stress on the density of states at the Fermi level is insignificant. The overall shape of the Fermi-surface (FS) nesting function for FeSe0.5Te0.5 at ambient pressure resembles that of its parent compound, FeSe, but under the ab-plane compressive strain. In these two systems, changes of their FSs under various stress conditions are qualitatively almost the same. However, in FeSe0.5Te0.5 the intensity of the perfect Q=(0.5,0.5)*(2\pi/a) nesting vector is more diminished. These findings are in good agreement with former experimental data and support the idea of spin-fluctuation mediated superconductivity in iron chalcogenides.