发表机构
Ames National Laboratory, U.S. Department of Energy, Iowa State University; Department of Physics and Astronomy, Iowa State University; Department of Physics, Xiamen University（艾姆斯国家实验室，美国能源部，爱荷华州立大学; 爱荷华州立大学物理与天文系; 厦门大学物理系）
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计算系统研究了三种Nb-Mn-Ge Kagome化合物的磁性基态、电子结构与成键特性，发现其磁各向异性行为各异，并指出需实验验证预测。
AI 中文摘要
在本工作中，我们利用第一性原理计算，系统研究了计算预测稳定的NbMn6Ge6、NbMn6Ge5和NbMn6Ge4的磁性基态、电子结构及成键特性。结果表明，结构稳定的NbMn6Ge6具有共线反铁磁构型，而亚稳态菱面体结构的NbMn6Ge5和NbMn6Ge4则倾向于铁磁基态。Mn原子上的磁矩近乎局域化，表明广义自旋哈密顿量具有适用性。反铁磁NbMn6Ge6和铁磁NbMn6Ge5中的磁各向异性呈单轴行为，而铁磁NbMn6Ge4则具有面内各向异性。电荷密度差和电子局域函数分析进一步揭示了Mn-Ge Kagome网络内部及相邻结构层之间的电荷重新分布与成键特征。费米能级附近的电子结构未显示出适合拓扑磁性研究的特征。实验合成、结构表征和磁性测量对于验证我们的预测是必要的。
英文摘要
In this work, we systematically investigate the magnetic ground states, electronic structures, and bonding characteristics of the computationally predicted stable NbMn6Ge6, NbMn6Ge5, and NbMn6Ge4 using first-principles calculations. Our results show that structurally stable NbMn6Ge6 has a collinear antiferromagnetic configuration, while the metastable rhombohedral NbMn6Ge5 and NbMn6Ge4 favor ferromagnetic ground states. Magnetic moments on Mn atoms are nearly localized, suggesting the applicability of a generalized spin Hamiltonian. Magnetic anisotropy in AFM NbMn6Ge6 and FM NbMn6Ge5 has uniaxial behavior, while FM NbMn6Ge4 has in-plane anisotropy. Charge density difference and electron localization function analyses further show charge redistribution and bonding features within the Mn-Ge Kagome network and between adjacent structural layers. Electronic structures near the Fermi level show no features suitable for topological magnetism studies. Experimental synthesis, structural characterization, and magnetic measurements are required to verify our predictions.
