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

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) × (2π/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.

► Electronic structure of FeSe0.5Te0.5 superconductors under strain is calculated.
► The densities of states at the Fermi level are stable under strain conditions.
► There is a relation between the Fermi surface nesting and superconductivity (SC).
► This effect is similar to that in FeSe.
► The idea of spin fluctuation mediated SC in the iron chalcogenides is supported.