Prediction of superconducting iron-bismuth intermetallic compounds at high pressure

Chemical Science
Maximilian AmslerChris Wolverton

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 ≈36 GPa, FeBi2 and FeBi3. According to our predictions, FeBi2 is a metal at the border of magnetism with a conventional electron-phonon mediated superconducting transition temperature of Tc = 1.3 K at 40 GPa.

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Citations

Mar 11, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·José A Flores-Livas
Dec 30, 2020·Journal of the American Chemical Society·Alison B AltmanDanna E Freedman
Dec 22, 2021·Nano Letters·Mingjin CuiLiangbing Hu

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BETA
AFM
X-ray

Software Mentioned

LOBSTER
Minhocao package
WIEN2k
Quantum Espresso package
VASP

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