AI 中文总结
本研究通过高通量密度泛函理论方法，识别出AT6X4和AT6X5家族中6种铁磁Kagome候选物，为实现铁磁性及Kagome衍生电子态提供了新的材料体系。
AI 中文摘要
我们开展了针对AT6X4和AT6X5家族层状Kagome化合物的热力学稳定性、共线磁基态及电子结构的系统高通量密度泛函理论研究。以实验报道的结构类型为模板，我们对每个家族筛选了78种取代组分。计算重现了已知铁基锗化合物的稳定性和反铁磁特性，并识别出6种具有强铁磁性的额外稳定候选物。在共线自旋构型范围内，我们发现了明确的化学依赖趋势：稳定的铁基锗化合物主要采用AFM2基态，而稳定的锰基锗化合物则始终倾向于铁磁有序。交换分析进一步表明，磁相空间由竞争的层间相互作用主导，这与为AT6X6 Kagan磁体确立的机制一致。来自两个结构家族的代表性铁磁成员在K点附近保留了Kagome衍生的色散带特征，尽管AT6X5相表现出更强的带折叠和杂化。总体而言，这些结果证实AT6X4和AT6X5是有望实现铁磁性和Kagome衍生电子态的层状Kagome家族。
英文摘要
We present a systematic high-throughput density-functional theory study of the thermodynamic stability, collinear magnetic ground states, and electronic structures of layered kagome compounds in the AT6X4 and AT6X5 families. Using the experimentally reported structure types as templates, we screened 78 substitutional compositions in each family. Our calculations reproduce the stability and antiferromagnetic character of the known Fe-based Ge compounds and identify six additional stable candidates with robust ferromagnetism. Within collinear spin configurations, we find a clear chemistry-dependent trend: stable Fe-based Ge compounds predominantly adopt AFM2 ground states, whereas stable Mn-based Ge compounds consistently favor ferromagnetic order. Exchange analysis further shows that the magnetic phase space is governed by competing interlayer interactions, consistent with the mechanism established for AT6X6 kagome magnets. Representative ferromagnetic members from the two structural families also retain kagome-derived dispersive band features near K, although the AT6X5 phase exhibits stronger band folding and hybridization. Overall, these results establish AT6X4 and AT6X5 as promising layered kagome families for realizing ferromagnetism and kagome-derived electronic states.
