Study of the Mott-insulator TiOCl under pressure and doping

POSTER

Abstract

We will discuss recent experiments of the Mott-insulator TiOCl under pressure and Na doping in the frame of Density Functional Theory (DFT) calculations where we employ Car-Parrinello molecular dynamics with Projected Augmented Wave (PAW) wavefunctions. For TiOCl under pressure a phase transition from insulator to metal is found as observed experimentally. For the doped system we have considered supercells of Na doped TiOCl and we propose possible effective models for the mechanism of doping.

Authors

  • Yuzhong Zhang

    • Johann Wolfgang Goethe-Universit\"at, Institut f\"ur Theoretische Physik

  • Roser Valenti

    • Johann Wolfgang Goethe-Universit\"at, Institut f\"ur Theoretische Physik
    • Institut fuer Theoretische Physik, Universitaet Frankfurt, Max-von-Laue-Str. 1, 60438 Frankfurt, Germany

  • Harald Jeschke

    • Johann Wolfgang Goethe-Universit\"at, Institut f\"ur Theoretische Physik
    • Institut fuer Theoretische Physik, Universitaet Frankfurt, Max-von-Laue-Str. 1, 60438 Frankfurt, Germany

  • S. Glawion

    • Experimentelle Physik 4, Am Hubland, University of W\"urzburg, D-97074 W\"urzburg, Germany

  • M. Schlachter

    • Experimentelle Physik 4, Am Hubland, University of W\"urzburg, D-97074 W\"urzburg, Germany

  • K. Go{\ss}

    • Experimentelle Physik 4, Am Hubland, University of W\"urzburg, D-97074 W\"urzburg, Germany

  • M. Scholz

    • Experimentelle Physik 4, Am Hubland, University of W\"urzburg, D-97074 W\"urzburg, Germany

  • M. Sing

    • Experimentelle Physik 4, Am Hubland, University of W\"urzburg, D-97074 W\"urzburg, Germany

  • R. Claessen

    • Experimentelle Physik 4, Am Hubland, University of W\"urzburg, D-97074 W\"urzburg, Germany