FeZnSb${}_2$: A possible NiAs-type hexagonal superconductor

Abstract

We present a first-principles investigation of electronic structure, lattice dynamics, and electron-phonon coupling of NiAs-type structure FeZnSb${}_2$ and the isostructural parent compound FeSb within the framework of density functional theory. The calculation on partial disordered system FeZnSb${}_2$ was performed in a fixed configuration. This hypothetical ordered structure is predicted to be superconducting.