Data-driven exploration of new pressure-induced superconductivity in PbBi2Te4
Data-driven exploration of new pressure-induced superconductivity in PbBi2Te4
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DOI：
10.1080/14686996.2018.1548885
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发表时间：
2018-11-16
影响因子：
5.5
通讯作者：
Takano, Yoshihiko
中科院分区：
文献类型：
--
作者：
Matsumoto, Ryo;Hou, Zhufeng;Takano, Yoshihiko
通过高通量第一性原理计算，从一个名为AtomWork的无机材料数据库中详尽地搜索了具有窄带隙和近带边缘平坦带的新型热电和超导材料候选化合物。我们重点研究了PbBi2Te4，它与用相同数据驱动方法探索的压力诱导超导体SnBi2Se4具有相似的电子能带结构和相同的晶体结构。采用熔融慢冷法制备了PbBi2Te4单晶。核心能级x射线光电子能谱分析显示PbBi2Te4的价态为Pb2+、Bi3+和Te2-。利用掺杂硼的金刚石电极，在金刚石砧池中测量了PbBi2Te4样品在环境压力下的热电性能，并在高压下评估了其电阻。电阻随压力的增加而减小，在2.5 K和10 GPa下发现了压力诱导的超导转变。在21.7 GPa下，最大超导转变温度提高到8.4 K。数据驱动的方法显示了加速发现新的热电和超导材料的潜力。
Candidate 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 resistance was also evaluated under high pressure using a diamond anvil cell with boron-doped diamond electrodes. The resistance decreased with increasing of the pressure, and pressure-induced superconducting transitions were discovered at 2.5 K under 10 GPa. The maximum superconducting transition temperature increased up to 8.4 K at 21.7 GPa. The data-driven approach shows promising power to accelerate the discovery of new thermoelectric and superconducting materials.[GRAPHICS].