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Dynamical correlations and Mott localization in a paramagnetic VI3 bulk crystal

Luis Craco1,2 and Sabrina S. Carara1

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Phys. Rev. B 113, 155113 – Published 6 April, 2026

DOI: https://doi.org/10.1103/27xw-hjqk

Abstract

We perform a comprehensive study on the correlated electronic structure reconstruction of paramagnetic VI3 crystal in its rhombohedral and monoclinic structural phases. Using density-functional plus dynamical mean-field theory (DFT+DMFT) calculations, we explicitly demonstrate the importance of local dynamical correlations for a consistent understanding of the emergent Mott state, showing the interplay between orbital-dependent one-electron line shape and multiorbital electronic interactions. Our results for the Mott gap are shown to be consistent with extant theory and experimental studies on nonmagnetic VI3 bulk crystal. We also explore the changes in the strongly correlated electronic state upon increasing the total V band filling of monoclinic VI3, showing the robustness of Mott localization against electron doping. Our correlated many-body study is relevant to understanding the electronic structure reconstruction of paramagnetic vanadium-contained trihalide crystals and should be widely applicable to other van der Waals magnetic materials.

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Phys. Rev. B 113, 155113– Published 6 April, 2026
  • Received 8 December 2025
  • Revised 2 March 2026
  • Accepted 16 March 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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