论文标题
基于高通量DFT的下一代二维（2D）超导体的发现
High-Throughput DFT-Based Discovery of Next Generation Two-Dimensional (2D) Superconductors
论文作者
论文摘要
高通量密度功能理论（DFT）计算允许对常规超导体进行系统的搜索。由于最近对二维（2D）超导体的兴趣，我们使用了高通量工作流程来筛选Jarvis-DFT数据库中的1,000多个2D材料，并使用McMillan-Allen-Allen-Dynes公式进行了电子 - phonon耦合计算，以计算超支过渡温度（$ T_C $），以获取165的超级传导过渡温度（$ T_C）。 Of these 165 materials, we identify 34 dynamically stable structures with transition temperatures above 5 K, including materials such as W$_2$N$_3$, NbO$_2$, ZrBrO, TiClO, NaSn$_2$S$_4$, Mg$_2$B$_4$C$_2$ and the previously unreported mg $ _2 $ b $ _4 $ n $ _2 $（$ t_c $ = 21.8 K）。最后，我们进行了实验，以确定所选分层超导体的$ T_C $（2H-NBSE $ _2 $，2H-NBS $ _2 $，ZRSIS，FESE），并在我们的DFT结果中讨论测量结果。我们的目的是，该工作流的结果可以通过提供高通量DFT数据的路线图来指导新的和新兴的2D超导体的未来计算和实验研究。
High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over 1,000 2D materials in the JARVIS-DFT database and performed electron-phonon coupling calculations, using the McMillan-Allen-Dynes formula to calculate the superconducting transition temperature ($T_c$) for 165 of them. Of these 165 materials, we identify 34 dynamically stable structures with transition temperatures above 5 K, including materials such as W$_2$N$_3$, NbO$_2$, ZrBrO, TiClO, NaSn$_2$S$_4$, Mg$_2$B$_4$C$_2$ and the previously unreported Mg$_2$B$_4$N$_2$ ($T_c$ = 21.8 K). Finally, we performed experiments to determine the $T_c$ of selected layered superconductors (2H-NbSe$_2$, 2H-NbS$_2$, ZrSiS, FeSe) and discuss the measured results within the context of our DFT results. We aim that the outcome of this workflow can guide future computational and experimental studies of new and emerging 2D superconductors by providing a roadmap of high-throughput DFT data.
