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

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.