Elastic and electronic properties of PbO-type FeSe1-xTex (x = 0 - 1.0): A first-principles study

TL;DR

This study uses first-principles calculations to explore how doping affects the elastic and electronic properties of PbO-type FeSe1-xTex, revealing insights into superconductivity and elastic behavior.

Contribution

It provides the first theoretical predictions of elastic properties for mono- and poly-crystalline FeSe1-xTex and analyzes doping effects on electronic structure related to superconductivity.

Findings

Maximum Tc occurs at x ~ 0.5 due to Fermi surface nesting.

Elastic properties vary with doping, influencing material stability.

Electronic band characteristics are sensitive to doping levels.

Abstract

The effect of doping on electronic and other related properties of PbO-type FeSe1-xTex has been investigated theoretically using density functional method. The elastic properties for mono- and poly-crystalline FeSe1-xTex system are predicted for the first time and the results discussed. Analysis of doping dependent band characteristics in conjunction with previous studies reveal that favorable nesting of Fermi surface indicates a possible basis for understanding why Tc in FeSe1-xTex is maximum for x ~ 0.5. Keywords: FeSe superconductors, Substitution effect, Elastic properties, Electronic properties. PACS: 74.62.Dh, 74.70.Dd, 74.20.Pq, 74.25.Ld