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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.
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.
Area of Science:
- Solid State Physics
- Materials Science
- Computational Chemistry
Background:
- TiOCl is a layered Mott insulator.
- Understanding doping effects is crucial for tuning material properties.
Purpose of the Study:
- Investigate sodium (Na) intercalation effects on TiOCl.
- Determine if doping can induce metallization in TiOCl.
- Explore alternative doping strategies.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Analysis of spectral weight evolution.
- Modeling using a multiorbital ionic Hubbard model.
Main Results:
- TiOCl remains insulating for all studied Na concentrations.
- Simulated Na doping effects align with photoemission experiments.
- Substitutional doping (O/F, Cl/S, Ti/V, Ti/Sc) also fails to metallize the system.
Conclusions:
- Na intercalation does not metallize TiOCl.
- The insulating state persists under doping.
- A potential route for metallizing TiOCl is proposed, requiring further investigation.
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