Prediction of superconducting iron-bismuth intermetallic compounds at high pressure

TL;DR

This study predicts new high-pressure iron-bismuth compounds, specifically FeBi₂, which is a metal with potential superconductivity at around 1.3 K, expanding the understanding of high-pressure phase formation and superconductivity in immiscible systems.

Contribution

The paper reports the discovery of two stable high-pressure Fe-Bi compounds, including FeBi₂, using ab initio structural searches, and predicts its superconducting properties.

Findings

FeBi₂ is stable above 36 GPa.

FeBi₂ is a metal near magnetic transition.

Predicted T_c of FeBi₂ is approximately 1.3 K at 40 GPa.

Abstract

The synthesis of materials in high-pressure experiments has recently attracted increasing attention, especially since the discovery of record breaking superconducting temperatures in the sulfur-hydrogen and other hydrogen-rich systems. Commonly, the initial precursor in a high pressure experiment contains constituent elements that are known to form compounds at ambient conditions, however the discovery of high-pressure phases in systems immiscible under ambient conditions poses an additional materials design challenge. We performed an extensive multi component $ab\,initio$ structural search in the immiscible Fe--Bi system at high pressure and report on the surprising discovery of two stable compounds at pressures above $\approx36$ GPa, FeBi$_2$ and FeBi$_3$. According to our predictions, FeBi$_2$ is a metal at the border of magnetism with a conventional electron-phonon mediated superconducting transition temperature of $T_{\rm c}=1.3$ K at 40 GPa. In analogy to other iron-based materials, FeBi$_2$ is possibly a non-conventional superconductor with a real $T_{\rm c}$ significantly exceeding the values obtained within Bardeen-Cooper-Schrieffer (BCS) theory.