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 PbBi2Te4 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 PbBi2Te4 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 PbBi2Te4. The thermoelectric properties of the PbBi2Te4 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.
@article{arxiv.1808.07973,
title = {Data-driven Exploration of New Pressure-induced Superconductivity in PbBi$_2$Te$_4$ with Two Transition Temperatures},
author = {Ryo Matsumoto and Zhufeng Hou and Masanori Nagao and Shintaro Adachi and Hiroshi Hara and Hiromi Tanaka and Kazuki Nakamura and Ryo Murakami and Sayaka Yamamoto and Hiroyuki Takeya and Tetsuo Irifune and Kiyoyuki Terakura and Yoshihiko Takano},
journal= {arXiv preprint arXiv:1808.07973},
year = {2019}
}