标题： 钍铬化合物$_2$硅$_2$型中BCS型超导性的从头筛选 显示英文标题

标题： Ab initio screening for BCS-type superconductivity in ThCr$_2$Si$_2$-type compounds

摘要： 本研究中，我们对具有ThCr$_2$Si$_2$型结构的化合物进行了从头算$T_\mathrm{c}$计算，以寻找BCS超导体候选材料。在Inorganic Crystal Structure Database登记的1883种化合物中，我们排除了那些由于导致磁性或重费米子行为而抑制BCS型超导性出现的化学组成化合物。然后，我们重点关注通过声子计算确认动态稳定的66种化合物。在这之中，对于24种已有实验$T_\mathrm{c}$数据的体系，我们验证了从头算$T_\mathrm{c}$计算具有出色的预测可靠性。 对于其余 42 种缺乏实验$T_\mathrm{c}$值的化合物，我们的预测确定了几个新的 BCS 型超导体候选物质，包括 SrPb$_2$Al$_2$ $\left(T_c^\mathrm{calc}=2.2\,\mathrm{K}\right)$ 。 显示英文摘要

摘要： In this study, we applied ab initio $T_\mathrm{c}$ calculations to compounds with the ThCr$_2$Si$_2$-type structure to search for BCS superconductor candidates. From the 1883 compounds registered in the Inorganic Crystal Structure Database, we excluded those whose chemical compositions would inhibit the emergence of BCS-type superconductivity by giving rise to magnetism or heavy-fermionic behavior. We then focused on 66 compounds confirmed to be dynamically stable through phonon calculations. Among these, for the 24 systems with experimentally reported $T_\mathrm{c}$ values, we verified that the ab initio $T_\mathrm{c}$ calculations exhibit excellent predictive reliability. For the remaining 42 compounds lacking experimental $T_\mathrm{c}$ values, our predictions identified several new BCS-type superconductor candidates, including SrPb$_2$Al$_2$ $\left(T_c^\mathrm{calc}=2.2\,\mathrm{K}\right)$.