Electronic Correlations in Multiferroic van der Waals CuCrP$_2$S6: Insights From X-Ray Spectroscopy and DFT

TL;DR

This study combines X-ray spectroscopy and DFT calculations to analyze the electronic structure and correlations in multiferroic CuCrP$_2$S6, revealing its Mott-Hubbard insulating behavior and charge states of ions.

Contribution

It provides detailed spectroscopic and theoretical insights into the electronic correlations and charge states in CuCrP$_2$S6, a multiferroic van der Waals material, advancing understanding of its electronic properties.

Findings

CuCrP$_2$S$_6$ is a Mott-Hubbard insulator.

Charge states of Cu and Cr ions were identified.

Spectroscopic data elucidate electron-correlation phenomena.

Abstract

The electronic structure of high-quality van der Waals multiferroic CuCrP$_2$S6 crystals was investigated applying photoelectron spectroscopy methods in combination with DFT analysis. Using X-ray photoelectron and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy at the Cu L2,3 and Cr L2,3 absorption edges we determine the charge states of ions in the studied compound. Analyzing the systematic NEXAFS and resonant photoelectron spectroscopy data at the Cu/Cr L2,3 absorption edges allowed us to assign the CuCrP$_2$S6 material to a Mott-Hubbard type insulator and identify different Auger-decay channels (participator vs. spectator) during absorption and autoionization processes. Spectroscopic and theoretical data obtained for CuCrP$_2$S6 are very important for the detailed understanding of the electronic structure and electron-correlations phenomena in different layered materials, that will drive their further applications in different areas, like electronics, spintronics, sensing, and catalysis.