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

    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. Fujimori7,1,8 et al.

    A. Chainani1

    Phys. Rev. B 113, 165132 – Published 16 April, 2026

    DOI: https://doi.org/10.1103/mffq-vfx2

    Abstract

    The layered 3d transition metal dichalcogenide CoTe2 is a topological Dirac type-II metal. However, the Co 3d-bands in CoTe2 do not exhibit the expected correlation-induced band narrowing seen in CoO. We address this conundrum by studying the electronic structure of CoTe2 using hard x-ray photoemission spectroscopy (HAXPES), x-ray absorption spectroscopy (XAS) and resonant-PES. We quantify the on-site Coulomb energy Udd via single-particle partial density of states and the two-hole correlation satellite using valence band resonant-PES, and obtain Udd = 3.0 eV for CoTe2. Charge-transfer (CT) cluster model simulations of the experimental core-level Co 2p PES and L-edge XAS spectra of CoTe2 and CoO validate their contrasting electronic parameters: Udd and CT energy Δ are (3.0 eV, −2.0 eV) for CoTe2, and (5.0 eV, 4.0 eV) for CoO, respectively. The d−p hybridization strength Teg for CoTe2<CoO, and indicates that the reduced Udd in CoTe2 is not due to Teg. The increase in dn count ∼1 by CT from ligand to Co site in CoTe2 is due to a negative Δ and reduced Udd. Yet, only because Udd>|Δ|, CoTe2 becomes a topological metal with p→p type lowest energy excitations. The study reveals the connection between negative Δ and reduced Udd required for setting up the electronic structure framework for achieving topological behavior via band inversion in the correlated metal CoTe2.

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    See Also

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

    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, 165133 (2026)

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