In this study, we applied ab initio Tc calculations to compounds with the ThCr2Si2-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 Tc values, we verified that the ab initio Tc calculations exhibit excellent predictive reliability. For the remaining 42 compounds lacking experimental Tc values, our predictions identified several new BCS-type superconductor candidates, including SrPb2Al2(Tccalc=2.2K).
@article{arxiv.2504.04297,
title = {Ab initio screening for BCS-type superconductivity in ThCr$_2$Si$_2$-type compounds},
author = {Tom Ichibha and Ryo Maezono and Kenta Hongo},
journal= {arXiv preprint arXiv:2504.04297},
year = {2025}
}