Spectral evidence for NiPS3 as a Mott-Hubbard insulator

2024/07/02 by Yifeng Cao, Cao, Yifeng, Nicholas Russo +11
Chemistry · Materials Science · #FOS: Physical sciences #Magnetism in coordination complexes #Organic and Molecular Conductors Research #Organometallic Compounds Synthesis and Characterization #Other Condensed Matter (cond-mat.other) #Strongly Correlated Electrons (cond-mat.str-el)

paper · pdf · doi:10.48550/arxiv.2407.01881

openalex publication_date 2024/07/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01

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.

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