First-principle study of antimony doping effects on the iron-based superconductor CaFe(Sb$_{x}$As$_{1-x}$)$_{2}$

TL;DR

This study uses first-principle calculations to investigate how antimony doping affects the electronic structure and stability of the iron-based superconductor CaFe(Sb$_{x}$As$_{1-x}$)$_{2}$, suggesting doping in As layers enhances critical temperature.

Contribution

It is the first to predict the preferred doping site of antimony in CaFe(Sb$_{x}$As$_{1-x}$)$_{2}$ and links doping location to increased superconducting critical temperature.

Findings

Antimony prefers to substitute into As layers over FeAs layers.

Doping in As layers likely raises the critical temperature.

Band structures are similar with and without antimony doping.

Abstract

We study antimony doping effects in the iron-based superconductor CaFe(Sb$_{x}$As$_{1-x}$)$_{2}$ by using the first-principle calculation. The calculations reveal that the substitution of the doped antimony atom into As of the chainlike As layers is more stable than that in FeAs layers. This prediction can be checked by experiments. Our results suggest that doping homologous elements into the chainlike As layers existing only in novel 112 system is responsible for rising up the critical temperature. We discuss antimony doping effects on the electronic structure. It is found that the calculated band structures with and without the antimony doping are similar to each other within our framework.