A high-throughput screening and discovery of lanthanum based ternary noncentrosymmetric superconductors with ZrNiAl-structure from ab initio calculations

Abstract

Noncentrosymmetric superconductors act as promising candidates for exploring unconventional properties like spin-triplet pairing states and intrinsic topological superconductivity. In this work, we provide an illustration of a comprehensive materials discovery process for the development of lanthanum-based superconductors without inversion center similar to ZrNiAl. Our approach begins with a comprehensive screening based on the first principles calculations by substituting different element species and materials database. Throughout a series of strict criteria, we expand the range of materials in this family to 35 compounds with superior stabilities which indicate that they are highly likely to be synthesized. Among these compounds we have identified 15 promising candidates with large energy splitting at the Fermi level. Moreover, the conventional superconducting transition temperatures have also been explored, the results show that 30 compounds are superconducting phases. This work may help with the design and the expansion of the viable phase space of La-based ZrNiAl-like materials for investigating novel quantum phenomena in noncentrosymmetric superconductors.