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

摘要

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