AI 中文总结
本研究在TiNiSi结构家族中确定了支持金属d波反铁磁体的经验磁性基序，通过第一性原理筛选280种三元体系，识别出16种金属d波反铁磁体，其中包含4种已知材料和12种新预测，为高效电荷-自旋转换提供了化学通用平台。
AI 中文摘要
利用反铁磁体作为可切换垂直极化自旋电流源的前景，加剧了对候选材料的搜寻，但具有可观自旋分裂响应的金属d波系统仍然稀缺。本文中，我们在TiNiSi结构家族中确定了一种支持金属d波反铁磁体的经验磁性基序：在相对低对称性的晶体环境中，具有链间反铁磁耦合的铁磁有序锯齿链。TiNiSi结构类型结合了该基序、广泛的化学灵活性以及竞争型磁基态。通过对280种三元体系的热力学稳定性和磁基态进行第一性原理筛选，我们识别出16种金属d波反铁磁体。该集合包含4种实验已知成员——WFeB、NbMnP、TaMnP和NbMnAs，并产生12种新预测，其中ScMnP、TaMnAs、ScMnAs、MoMnAs、MoMnSi和WMnSi是最具前景的。非共线计算表明，共线反铁磁构型是它们的基态。这6种主要新候选物每种都具有非零自旋分裂角和有限的反常霍尔电导率。值得注意的是，ScMnP和TaMnAs尽管具有适度的反铁磁能带分裂，却表现出强自旋分裂响应。这些结果确立了TiNiSi型金属d波反铁磁体作为化学通用平台，可实现高效的电荷-自旋转换，并提供了一种由经验磁性基序指导的路线，用于识别更多候选物。
英文摘要
The prospect of using altermagnets as switchable sources of perpendicularly polarized spin currents has intensified the search for candidate materials, yet metallic d-wave systems with sizable spin-splitter responses remain scarce. Here, we identify an empirical magnetic motif that supports metallic d-wave altermagnetism in the TiNiSi structural family: ferromagnetically ordered zigzag chains with antiferromagnetic interchain coupling in a relatively low-symmetry crystal environment. The TiNiSi structure type combines this motif with broad chemical flexibility and competing magnetic ground states. By combining first-principles screening of thermodynamic stability and magnetic ground states across 280 ternary systems, we identify 16 metallic d-wave altermagnets. This set recovers four experimentally known members---WFeB, NbMnP, TaMnP, and NbMnAs---and yields 12 new predictions, of which ScMnP, TaMnAs, ScMnAs, MoMnAs, MoMnSi, and WMnSi are the most promising. Noncollinear calculations indicate that the collinear altermagnetic configuration is the ground state across them. Each of the six leading new candidates has a nonzero spin-splitter angle and a finite anomalous Hall conductivity. Notably, ScMnP and TaMnAs exhibit strong spin-splitter responses despite modest altermagnetic band splitting. These results establish TiNiSi-type metallic d-wave altermagnets as a chemically versatile platform for efficient charge-to-spin conversion and provide an empirical magnetic-motif-guided route to identifying further candidates.
