Ab initio screening for BCS-type superconductivity in ThCr${}_2$Si${}_2$-type compounds

Abstract

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${}_2$ $\left(T_c^{\mathrm{calc}}=2.2\mathrm{K}\right)$.