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arXiv 1902.09770cond-mat.supr-con
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AgIn $_{5}$ Se $_{8}$中压力诱导超导性的数据驱动探索

Data-driven Exploration of Pressure-Induced Superconductivity in AgIn$_{5}$Se$_{8}$

Ryo Matsumoto, Hiroshi Hara, Zhufeng Hou, Shintaro Adachi, Hiromi Tanaka, Sayaka Yamamoto, Yoshito Saito, Hiroyuki Takeya, Tetsuo Irifune, Kiyoyuki Terakura, Yoshihiko Takano

摘要:

采用高通量的第一性原理计算,从无机材料数据库AtomWork中搜索了具有窄带隙和近带边平坦带的热电和超导材料候选化合物.我们重点研究了在费米能级附近具有高态密度的AgIn $_{5}$ Se $_{8}$。采用熔融慢冷法成功地合成了AgIn $_{5}$ Se $_{8}$单晶。单晶X射线衍射分析表明,所获得的晶体是高质量的,没有缺陷。通过芯能级X射线光电子能谱学分析,根据形式电荷,确定AgIn $_{5}$ Se $_{8}$中的价态为Ag 1+、In 3+和Se 2-。在高压下使用具有硼掺杂金刚石电极的金刚石压砧单元评估电阻。虽然样品在常压下为绝缘体,电阻大于40 MΩ,但随着压力的增加,电阻显著降低,在3.4 K和52.5 GPa下发现了压力诱导超导转变。在74.0 GPa的压力下,相变温度上升到3.7 K。

英文摘要:

Candidates compounds for new thermoelectric and superconducting materials, which have narrow band gap and flat bands near band edges, were exhaustively searched by a high-throughput first-principles calculation from an inorganic materials database named AtomWork. We focused on AgIn$_{5}$Se$_{8}$ which has high density of state near the Fermi level. AgIn$_{5}$Se$_{8}$ was successfully synthesized as single crystals using a melt and slow cooling method. The single-crystal X-ray diffraction analysis revealed the obtained crystal is high quality without deficiencies. The valence states in AgIn$_{5}$Se$_{8}$ were determined to be Ag1+, In3+ and Se2- in accordance with a formal charge by the core level X-ray photoelectron spectroscopy analysis. The electrical resistance was evaluated under high pressure using a diamond anvil cell with boron-doped diamond electrodes. Although the sample was insulator with a resistance of above 40 MΩ at ambient pressure, the resistance markedly decreased with increase of the pressure, and a pressure-induced superconducting transition was discovered at 3.4 K under 52.5 GPa. The transition temperature increased up to 3.7 K under further pressure of 74.0 GPa.

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