发表机构
Institute of Theoretical Physics, Chinese Academy of Sciences; Peng Huanwu Collaborative Center for Research and Education, Beihang University; School of Physical Sciences, University of Chinese Academy of Sciences; Kavli Institute for Theoretical Sciences, University of Chinese Academy of Sciences（中国科学院理论物理研究所; 北京航空航天大学彭恒武理论研究中心; 中国科学院大学物理科学学院; 中国科学院大学科维理理论科学研究所）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文通过第一性原理筛选，在二元kagome材料中发现多个具有拓扑电子态的超导候选物，其中NbBi和Ti$_3$Si展现出独特的拓扑表面态，为拓扑超导研究提供了新平台。
AI 中文摘要
拓扑超导因其与马约拉纳费米子及量子计算的关联而引起了广泛关注。Kagome材料提供了一个天然的平台，在其中有趣的电子结构、拓扑表面态和超导电性可能出现在相近的能量窗口内。在此，我们对多个结构家族$A_mB_n$（$m$:$n$=3:1；3:2；1:1）进行了系统的第一性原理搜索，以寻找具有拓扑电子态的二元kagome超导候选材料。该筛选结合了形成能和声子稳定性过滤、磁性基态搜索、电子-声子耦合计算以及拓扑电子结构分析。我们确定了286个非磁性且动态稳定的候选材料用于电子-声子耦合分析，其中84个的估计转变温度高于3 K，7个超过了现有常压kagome超导体的约9 K参考尺度。此外，若干体系被预测在费米能级附近拥有丰富的拓扑表面态。NbBi被识别为具有清晰狄拉克锥拓扑表面态和kagome衍生的近平带（靠近$E_F$）的$\mathbb{Z}_2$拓扑金属。Ti$_3$Si在此数据集中具有最大的估计$T_\text{c}=15.2$ K，显示出由节线衍生的鼓膜表面态，并且选定的节点在自旋-轨道耦合下在$E_F$附近仍然存在。结合超导电性与非平凡的拓扑电子结构，本文预测的二元kagome化合物代表了紧凑且化学可调的拓扑超导候选平台，以及探索kagome相关量子现象的候选平台。
英文摘要
Topological superconductivity has attracted broad interest because of its connection to Majorana fermions and quantum computation. Kagome materials provide a natural setting in which interesting electronic structures, topological surface states, and superconductivity may occur in nearby energy windows. Here we carry out a systematic first-principles search for binary kagome superconducting candidates with topological electronic states across several structural families $A_mB_n$ ($m$:$n$=3:1; 3:2; 1:1). The screening combines formation-energy and phonon-stability filtering, magnetic-ground-state searches, electron-phonon-coupling calculations, and topological electronic-structure analysis. We identify 286 nonmagnetic dynamically stable candidates for electron-phonon-coupling analysis, among which 84 have estimated transition temperatures above 3 K and seven exceed the $\sim 9$ K reference scale of existing ambient-pressure kagome superconductors. In addition, several systems are predicted to host abundant topological surface states near the Fermi level. NbBi is identified as a $\mathbb{Z}_2$ topological metal with clear Dirac-cone topological surface states and a kagome-derived flat band near $E_F$. Ti$_3$Si, with the largest estimated $T_\text{c}=15.2$ K in this dataset, shows nodal-line-derived drumhead surface states and selected nodes that survive spin-orbit coupling near $E_F$. Combining superconductivity with nontrivial topological electronic structures, the binary kagome compounds predicted here represent compact and chemically tunable candidate platforms for topological superconductivity and for exploring kagome-related quantum phenomena.
Comments7 pages, 4 figures, 1 table
Journal refPhys. Rev. Materials 10 (2026), L091802
