Prediction of superconducting iron-bismuth intermetallic compounds at high pressure

Maximilian Amsler, S. Shahab Naghavi, Chris Wolverton*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)2226-2234
Number of pages9
JournalChemical Science
Volume8
Issue number3
DOIs
StatePublished - 2017

Funding

We thank J. A. Flores-Livas and V. Hegde for valuable discussions. M. A. acknowledges support from the Novartis Universität Basel Excellence Scholarship for Life Sciences and the Swiss National Science Foundation (P300P2-158407). S. S. N. and C. W. acknowledge support by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Grant DE-FG02-07ER46433. The Swiss National Supercomputing Center in Lugano (Project s499, s621 and s700), the Extreme Science and Engineering Discovery Environment (XSEDE) (which is supported by National Science Foundation grant number OCI-1053575), the Bridges system at the Pittsburgh Supercomputing Center (PSC) (which is supported by NSF award number ACI-1445606), the Quest high performance computing facility at Northwestern University, and the National Energy Research Scientific Computing Center (DOE: DE-AC02-05CH11231), are gratefully acknowledged.

ASJC Scopus subject areas

  • General Chemistry

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