Role of on-site Coulomb energy and negative charge transfer in the Dirac semimetal
Phys. Rev. B 113, 165133 – Published 16 April, 2026
DOI: https://doi.org/10.1103/2tlj-8zbf
Abstract
Angle-resolved photoemission spectroscopy combined with band structure calculations have shown that the layered transition metal dichalcogenide is a type-II Dirac semimetal. However, conflicting conclusions were reported regarding the role of electron correlations in . We study core levels and valence band electronic structure of single-crystal using soft and hard x-ray photoemission spectroscopy, x-ray absorption spectroscopy (XAS), and Ni resonant photoemission spectroscopy to quantify electronic parameters in . The Ni on-site Coulomb energy () is quantified from measurements of the Ni single-particle density of states and the two-hole correlation satellite. The Ni core level and -edge XAS spectra are analyzed by charge-transfer (CT) cluster model calculations using the experimental , and it shows that exhibits a negative CT energy . A comparative analysis of NiO -edge XAS confirms its well-known strongly correlated CT insulator character, with a larger and positive . The hybridization strength for shows that is not responsible for reducing in compared to NiO. The negative and a reduced lead to the increase in the count on the Ni site in by nearly one electron. However, importantly, since , a finite repulsive results in pushing states away from Fermi level and this is required to make a moderately correlated Dirac semimetal with band inversion in the -type lowest-energy excitations.