论文标题
插入过渡金属二分法中的磁相互作用：一项基于从头算模型构建的研究
Magnetic interactions in intercalated transition metal dichalcogenides: a study based on ab initio model construction
论文作者
论文摘要
已知过渡金属二分法（TMD）通过在范德华缝隙中托管其他过渡金属原子，具有多种磁性结构。为了了解插入的TMD的磁性特性的化学趋势，我们对具有不同宿主，客人和组成比例的48种化合物进行了系统的第一原理研究。从基于自旋密度功能理论的计算开始，我们通过将Liechtenstein方法应用于基于Wannier的紧密结合模型来得出经典的自旋模型。我们表明，计算出的交换耦合总体上与实验一致。特别是，当组成速率为1/3时，可以从插入过渡金属中的3D - 轨道占用方面理解化学趋势。目前的结果为我们提供了有用的指导原理，以预测尚未合成的化合物的磁性结构。
Transition metal dichalcogenides (TMDs) are known to have a wide variety of magnetic structures by hosting other transition metal atoms in the van der Waals gaps. To understand the chemical trend of the magnetic properties of the intercalated TMDs, we perform a systematic first-principles study for 48 compounds with different hosts, guests, and composition ratios. Starting with calculations based on spin density functional theory, we derive classical spin models by applying the Liechtenstein method to the ab initio Wannier-based tight-binding model. We show that the calculated exchange couplings are overall consistent with the experiments. In particular, when the composition rate is 1/3, the chemical trend can be understood in terms of the occupation of the 3d-orbital in the intercalated transition metal. The present results give us a useful guiding principle to predict the magnetic structure of compounds that are yet to be synthesized.
