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    Role of on-site Coulomb energy and negative charge transfer in the Dirac semimetal NiTe2

    A. R. Shelke1, C.-W. Chuang2, S. Hamamoto3, M. Oura3, M. Yoshimura1, N. Hiraoka1, C.-N. Kuo4,5,6, C.-S. Lue4,5,6, A. Fujimori1,7,8 et al.

    A. Chainani1

    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 NiTe2 is a type-II Dirac semimetal. However, conflicting conclusions were reported regarding the role of electron correlations in NiTe2. We study core levels and valence band electronic structure of single-crystal NiTe2 using soft and hard x-ray photoemission spectroscopy, x-ray absorption spectroscopy (XAS), and Ni 2p−3d resonant photoemission spectroscopy to quantify electronic parameters in NiTe2. The Ni 3d on-site Coulomb energy (Udd) is quantified from measurements of the Ni 3d single-particle density of states and the two-hole correlation satellite. The Ni 2p core level and L-edge XAS spectra are analyzed by charge-transfer (CT) cluster model calculations using the experimental Udd, and it shows that NiTe2 exhibits a negative CT energy Δ. A comparative analysis of NiO L-edge XAS confirms its well-known strongly correlated CT insulator character, with a larger Udd and positive Δ. The d−p hybridization strength Teg for NiTe2<NiO shows that Teg is not responsible for reducing Udd in NiTe2 compared to NiO. The negative Δ and a reduced Udd lead to the increase in the dn count on the Ni site in NiTe2 by nearly one electron. However, importantly, since Udd>|Δ|, a finite repulsive Udd results in pushing d states away from Fermi level and this is required to make NiTe2 a moderately correlated Dirac semimetal with band inversion in the p−p-type lowest-energy excitations.

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    See Also

    Connection between negative charge transfer and reduced on-site Coulomb energy in the correlated topological metal CoTe2

    A. R. Shelke, C.-W. Chuang, S. Hamamoto, M. Oura, M. Yoshimura, N. Hiraoka, C.-N. Kuo, C.-S. Lue, A. Fujimori, and A. Chainani
    Phys. Rev. B 113, 165132 (2026)

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