A high-throughput screening and discovery of lanthanum based ternary noncentrosymmetric superconductors with ZrNiAl-structure from ab initio calculations
A high-throughput screening and discovery of lanthanum based ternary noncentrosymmetric superconductors with ZrNiAl-structure from ab initio calculations
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DOI：
10.1016/j.jpcs.2023.111676
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发表时间：
2024-01
影响因子：
4
通讯作者：
Jiexi Song;Yanqing Qin;D. Shi;Xinyu Chen;Wenqiang Li;R. Ren;Yaocen Wang;Xiaoguang Yang;Chong Cao
中科院分区：
文献类型：
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作者：
Jiexi Song;Yanqing Qin;D. Shi;Xinyu Chen;Wenqiang Li;R. Ren;Yaocen Wang;Xiaoguang Yang;Chong Cao
非中心对称超导体作为探索非常规性质，如自旋三重态和内禀拓扑超导性的有前途的候选人。在这项工作中，我们提供了一个全面的材料发现过程的发展，没有类似于ZrNiAl的反转中心的镧系超导体的说明。我们的方法首先通过替换不同的元素种类和材料数据库，基于第一性原理计算进行全面筛选。通过一系列严格的标准，我们将该家族中的材料范围扩大到35种具有上级稳定性的化合物，这表明它们极有可能被合成。在这些化合物中，我们已经确定了15个有前途的候选人在费米能级的大能量分裂。此外，还对常规的超导转变温度进行了探索，结果表明，30种化合物均为超导相。这一工作有助于La基类ZrNiAl材料的设计和可行相空间的扩展，以研究非中心对称超导体中的新量子现象。
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.