Can the Mott insulator TiOCl be metallized by doping? A first-principles study

Yu-Zhong Zhang1, Kateryna Foyevtsova, Harald O Jeschke

  • 1Institut für Theoretische Physik, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 1, 60438 Frankfurt am Main, Germany.

Summary

Sodium intercalation does not metallize the Mott insulator TiOCl, remaining insulating across all concentrations. This finding aligns with experimental data and suggests alternative doping strategies are needed for metallization.