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Superconductive materials withMgB2-like structures from data-driven screening
Physical Review B ( IF 3.2 ) Pub Date : 2022-06-22 , DOI: 10.1103/physrevb.105.214517
Ze Yu , Tao Bo , Bo Liu , Zhendong Fu , Huan Wang , Sheng Xu , Tianlong Xia , Shiliang Li , Sheng Meng , Miao Liu

Finding viable superconducting materials is of interest to the physics community, as the superconductors are the playground for manifesting many appealing quantum phenomena. In this paper, we exemplify an end-to-end materials discovery toward MgB2-like superconductors, starting from data-driven compound screening to experimental materialization. In addition to the known superconducting compounds, CaB2 (Tc=9.428.6K), SrGa2 (Tc=0.12.4K), BaGa2 (Tc=0.33.3K), BaAu2 (Tc=0.00.5K), and LaCu2 (Tc=0.12.2K) are discovered, out of ∼182 000 starting structures, to be the most promising superconducting compounds that share similar atomic structures with MgB2. Moreover, BaGa2 is experimentally synthesized and measured to confirm that the compound is a Bardeen-Cooper-Schrieffer superconductor with Tc=0.36K, in good agreement with our theoretical predictions. In this paper, we provide a study for the MgB2-like superconductors and showcase that it is feasible to discover materials via a data-driven approach.

中文翻译:

来自数据驱动筛选的具有类 MgB2 结构的超导材料

物理学界对寻找可行的超导材料很感兴趣,因为超导体是展示许多吸引人的量子现象的游乐场。在本文中,我们举例说明了一个端到端的材料发现镁B2类超导体,从数据驱动的化合物筛选到实验物化。除了已知的超导化合物,出租车2 (C=9.428.6ķ), 锶镓2 (C=0.12.4ķ), 钡加2 (C=0.33.3ķ), 钡金2 (C=0.00.5ķ), 和拉铜2 (C=0.12.2ķ)在 ∼182 000 个起始结构中被发现是最有希望的超导化合物,它们具有相似的原子结构镁B2. 而且,钡加2通过实验合成和测量,以确认该化合物是 Bardeen-Cooper-Schrieffer 超导体,具有C=0.36ķ,与我们的理论预测非常吻合。在本文中,我们提供了一项研究镁B2- 类似超导体,并展示了通过数据驱动的方法发现材料是可行的。
更新日期:2022-06-23
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