Data-driven Exploration of New Pressure-induced Superconductivity in PbBi$_2$Te$_4$ with Two Transition Temperatures

TL;DR

This study used high-throughput first-principles calculations and experimental methods to discover pressure-induced superconductivity with two transition temperatures in PbBi$_2$Te$_4$, highlighting a data-driven approach for new material discovery.

Contribution

The paper demonstrates a combined computational and experimental approach to identify and verify pressure-induced superconductivity in PbBi$_2$Te$_4$, a novel material with two transition temperatures.

Findings

PbBi$_2$Te$_4$ exhibits superconductivity under high pressure.

Two distinct superconducting transition temperatures were observed.

The data-driven method accelerates discovery of new thermoelectric and superconducting materials.

Abstract

Candidates compounds for new thermoelectric and superconducting materials, which have narrow band gap and flat bands near band edges, were exhaustively searched by the high-throughput first-principles calculation from an inorganic materials database named AtomWork. We focused on PbBi$_2$Te$_4$ which has the similar electronic band structure and the same crystal structure with those of a pressure-induced superconductor SnBi2Se4 explored by the same data-driven approach. The PbBi$_2$Te$_4$ was successfully synthesized as single crystals using a melt and slow cooling method. The core level X-ray photoelectron spectroscopy analysis revealed Pb2+, Bi3+ and Te2- valence states in PbBi$_2$Te$_4$. The thermoelectric properties of the PbBi$_2$Te$_4$ sample were measured at ambient pressure and the electrical resistivity was also evaluated under high pressure using a diamond anvil cell with boron-doped diamond electrodes. The resistivity decreased with increase of the pressure, and two pressure-induced superconducting transitions were discovered at 3.4 K under 13.3 GPa and at 8.4 K under 21.7 GPa. The data-driven approach shows promising power to accelerate the discovery of new thermoelectric and superconducting materials.