Regensburg 2010 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 12: CE: Metal-Insulator Transition 1

TT 12.5: Talk

Tuesday, March 23, 2010, 10:30–10:45, H19

Insulator-to-Insulator Transition in TiOCl upon Doping — •Yu-Zhong Zhang¹, Kateryna Foyevtsova¹, Harald Jeschke¹, Martin Schmidt², and Roser Valenti¹ — ¹Institut für Theoretische Physik, Goethe-Universität Frankfurt, Max-von-Laue-Straße 1, 60438 Frankfurt am Main, Germany — ²Institut für Anorganische und Analytische Chemie, Goethe-Universität Frankfurt, Max-von-Laue-Straße 7, 60438 Frankfurt am Main, Germany

By applying Car-Parrinello molecular dynamics with a projector augmented-wave basis, we investigate the effect of sodium doping in the layered Mott insulator TiOCl and predict the lattice structure under doping. We find that the system remains insulating at all doping concentrations in agreement with recent photoemission spectroscopy experiments and propose that the behavior of Na-doped TiOCl can be understood on the basis of a multi-orbital ionic extended Hubbard model. We extend our study to alternative doping routes like substitutions of Cl, O, and Ti by S, F, V/Sc, respectively and discuss the possibility to metallize TiOCl.