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

Yu Zhong Zhang, Kateryna Foyevtsova, Harald Olaf Jeschke, Martin U. Schmidt, Roser Valentí

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Abstract

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.

Original languageEnglish
Article number146402
JournalPhysical Review Letters
Volume104
Issue number14
DOIs
Publication statusPublished - Apr 7 2010
Externally publishedYes

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insulators
metallizing
intercalation
photoelectric emission
routes
substitutes
density functional theory

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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Can the mott insulator TiOCl be metallized by doping? A first-principles study. / Zhang, Yu Zhong; Foyevtsova, Kateryna; Jeschke, Harald Olaf; Schmidt, Martin U.; Valentí, Roser.

In: Physical Review Letters, Vol. 104, No. 14, 146402, 07.04.2010.

Research output: Contribution to journalArticle

Zhang, Yu Zhong ; Foyevtsova, Kateryna ; Jeschke, Harald Olaf ; Schmidt, Martin U. ; Valentí, Roser. / Can the mott insulator TiOCl be metallized by doping? A first-principles study. In: Physical Review Letters. 2010 ; Vol. 104, No. 14.
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