论文标题
相关的范德华抗铁磁铁中电子孔对的初始研究：nips $ _3 $
An ab initio study of electron-hole pairs in a correlated van der Waals antiferromagnet: NiPS$_3$
论文作者
论文摘要
最近发现的二维（2D）Van der waals磁铁nips $ _3 $提供了一条新的途径，以在2D限制下检查多体准粒子。由于激发量与该材料中的磁接地状态相连，因此特别感兴趣。在这里，通过使用基于第一原理的方法，我们发现了1.4 eV至1.7 eV之间的明亮激素，类似于实验观察到的锋利相干和带边极激体。我们的分析表明，nips $ _3 $中的每个激子都由$ d $ - $ d $的组合和电荷转移角色组成，其中每个配对配置的相对比随激子的能量而变化。最后，电子和孔的波函数在空间上是分离的，电子和孔位于不同的磁性sublattices上。这表明观察到的强磁性偶联的微观起源。
The recently discovered two-dimensional (2D) van der Waals magnet NiPS$_3$ provides a new route to examine many-body quasiparticles under 2D confinement. Excitons are of particular interest due to their strong coupling to the magnetic ground state in this material. Here, by using a first-principles based approach, we find bright excitons between 1.4 eV to 1.7 eV, similar to the sharp coherent and band edge excitons experimentally observed. Our analysis shows that each exciton in NiPS$_3$ is composed of a combination of $d$-$d$ and charge-transfer character, where the relative ratio of each pairing configuration changes with exciton energy. Finally, the wave function of the electrons and holes is revealed to be spatially separated, with electrons and holes residing on different magnetic sublattices. This suggests a microscopic origin of the observed strong magneto-exciton coupling.
