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Can the Mott Insulator TiOCl be Metallized by Doping? A First-Principles Study

We investigate the effect of Na intercalation in the layered Mott insulator TiOCl within the framework of density functional theory. We show that the system remains always insulating for all studied Na concentrations, and the evolution of the spectral weight upon Na doping is consistent with recent photoemission experiments. We predict the Na-doped superlattice structures, and show that substitutions of O by F, Cl by S, or Ti by V (or Sc), respectively, fail to metallize the system. We propose a description in terms of a multiorbital ionic Hubbard model in a quasi-two-dimensional lattice and discuss the nature of the insulating state under doping. Finally, a likely route for metallizing TiOCl by doping is proposed.