论文标题
第一原理中复杂簇中的远程磁交换途径
Long-Range Magnetic Exchange Pathways in Complex Clusters from First-Principles
论文作者
论文摘要
这项工作通过构建具有DFT Wannier功能的$ f $ - $ d $ - $ p $模型来建立密度功能理论（DFT）和模型解释之间的桥梁，以在嵌入方式中启用直接的量子多体溶液。当应用于MN-CE磁分子中的远程磁相互作用时，我们能够获得有关双交换和甲次交换相互作用的数值见解。在该分子中，直接金属电荷转移过程通常很弱，这导致双重交换相互作用的贡献很小。对于远程相互作用，与CE-O电荷转移相比，MN-CE电荷转移并不显着。具有不同价值状态的Mn原子之间的异常分离被确定为主要机制。该过程为对复杂磁系统（包括分子磁铁，过渡金属有机框架和其他固体材料）的不同交换相互作用的定量理解开辟了道路。
This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a $f$-$d$-$p$ model with DFT Wannier functions to enable a direct quantum many-body solution within an embedding approach. When applied to long-range magnetic interactions in a Mn-Ce magnetic molecule, we are able to obtain numerical insights about double exchange and superexchange interactions. Direct metal-metal charge transfer processes are generally weak in this molecule, which leads to small contributions from double exchange interactions. For long-range interactions, Mn-Ce charge transfer is not significant compared to Ce-O charge transfer. The unusual superexchange between Mn atoms with different valence states is identified as the dominant mechanism. This procedure opens a path for quantitative understanding of different exchange interactions in complex magnetic systems, including molecular magnets, transition metal organic frameworks, and other solid materials.
