Title: Spectral evidence for NiPS3 as a Mott-Hubbard insulator Show Chinese title

Title: NiPS3作为Mott-Hubbard绝缘体的光谱证据

Abstract: The layered van der Waals trichalcogenide NiPS3 has attracted widespread attention due to its unique optical, magnetic, and electronic properties. The complexity of NiPS3 itself, however, has also led to ongoing debates regarding its characteristics such as the existence of self-doped ligand holes. In this study, X-ray absorption spectroscopy and resonant inelastic X-ray scattering have been applied to investigate the electronic structure of NiPS3. With the aid of theoretical calculations using the charge-transfer multiplet model, we provide experimental evidence for NiPS3 being a Mott-Hubbard insulator rather than a charge-transfer insulator. Moreover, we explain why some previous XAS studies have concluded that NiPS3 is a charge-transfer insulator by comparing surface and bulk sensitive spectra. Show Chinese abstract

Abstract: 具有独特光学、磁性和电子特性的层状范德瓦尔斯三硫属化合物 NiPS3 引起了广泛关注。 然而，NiPS3 本身的复杂性也导致了对其特性（如自掺杂配位空穴的存在）的持续争论。 本研究应用 X 射线吸收光谱和共振非弹性 X 射线散射来研究 NiPS3 的电子结构。 借助基于电荷转移多重态模型的理论计算，我们提供了 NiPS3 是莫特-哈伯德绝缘体而非电荷转移绝缘体的实验证据。 此外，通过比较表面敏感和体敏感光谱，我们解释了为何一些先前的 XAS 研究得出 NiPS3 是电荷转移绝缘体的结论。