• Accepted Paper

Electronic band structure reconstruction in Ni intercalated ZrTe2

Pedro H. A. Moya, Marli R. Cantarino, Lauro B. Braz, Lucas E. Correa, Leandro R. de Faria, Rodrigo M. C. Huamani, Wendell S. Silva, Claude Monney, Antonio J. S. Machado, and Fernando A. Garcia

Phys. Rev. Materials - Accepted 6 October, 2026

DOI: https://doi.org/10.1103/lc3q-fy94

Abstract

The filling of the large van der Waals gap in Transition Metal Dichalcogenides (TMDs) often leads to lattice and electronic instabilities, which prelude the onset of a rich phenomenology. Motivated by previous results from macroscopic measurements, we investigate the electronic structure of the TMDs ZrTe2 and Ni-intercalated ZrTe2 (NixZrTe2, x≈0.05) employing angle-resolved photoemission spectroscopy (ARPES). We readily identify in NixZrTe2 two flat bands, most likely associated with localized Ni-derived 3d-states, at about ≈−0.7 eV and ≈−1.2 eV in binding energy. More significantly, at low T, we identify an electronic structure reconstruction in NixZrTe2, which halves the electronic periodicity along the kz direction. This is reminiscent of a commensurate band folding with wave-vector q=(0,0,π). A mean-field model for a charge density wave (CDW) transition driven by interband hole-hole interactions is solved with inputs from the experimentally determined electronic band structure. Comparison between theory and experiments unveils a CDW transition in NixZrTe2, for which the gap opens above the Fermi level. Our findings invite further investigation into the structural properties of intercalated ZrTe2.

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