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The electronic structure of Nickel dichalcogenides, NiS$_2$ and NiSe$_2$, inmonolayer form, is studied employing first-principles methods. We assess theimportance of band ordering, covalency and Coulomb interactions in the groundstate of these systems. Hybrid functional results are compared with standardfunctionals and also with Hubbard-corrected functionals to systematicallyaddress the role of electronic interactions and localization. We found thatmean-field correlation realized by intersite Hubbard interactions are directlylinked to the magnitude of the energy band gap, giving compelling evidence forthe presence of a charge transfer insulating phase in these materials.

The role of Coulomb interaction on the electronic properties of monolayer NiX$_2$ (X = S, Se): A DFT+U+V study