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

TL;DR

This study uses first-principles calculations to explore the electronic and lattice properties of FeZnSb$_2$, predicting it as a potential superconductor with a NiAs-type structure, based on its electron-phonon interactions.

Contribution

First-principles analysis of FeZnSb$_2$ predicts its potential as a NiAs-type superconductor, expanding understanding of related compounds.

Findings

FeZnSb$_2$ is predicted to be superconducting.

Electronic structure and lattice dynamics are characterized.

Electron-phonon coupling suggests superconductivity potential.

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.