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Bulk and Surface Properties of Rutile TiO2 from Self-Consistent-Charge Density Functional Tight Binding.

H Fox1, K E Newman1, W F Schneider1

  • 1Department of Chemistry and Biochemistry, Department of Physics, Department of Chemical and Biomolecular Engineering, and Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556.

Journal of Chemical Theory and Computation
|December 1, 2015
PubMed
Summary

Self-consistent-charge density functional tight binding (SCC-DFTB) accurately predicts properties of rutile titanium dioxide (TiO2) and its (110) surface. This computationally efficient method shows promise for future materials science research.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • Rutile titanium dioxide (TiO2) is a crucial material with diverse applications.
  • Accurate computational modeling of TiO2 bulk and surfaces is essential for understanding its properties.
  • Existing methods like Density Functional Theory (DFT) can be computationally expensive.

Purpose of the Study:

  • To evaluate the accuracy of the self-consistent-charge density functional tight binding (SCC-DFTB) method for rutile TiO2.
  • To compare SCC-DFTB predictions with experimental data and DFT results for bulk TiO2 and the TiO2(110) surface.
  • To assess the computational efficiency of SCC-DFTB compared to DFT.

Main Methods:

  • Employed the SCC-DFTB method to investigate bulk rutile TiO2 and its (110) surface.
  • Calculated energetic, mechanical, and electronic properties.
  • Compared SCC-DFTB results with experimental data and DFT calculations (LDA and gradient-corrected).

Main Results:

  • SCC-DFTB accurately predicts key properties of bulk TiO2 and the TiO2(110) surface, comparable to DFT.
  • SCC-DFTB yields a direct band gap of 2.46 eV for TiO2, closer to experimental values than LDA-DFT.
  • The method shows good accuracy for phonon frequencies and surface geometry, though it overestimates surface energy.

Conclusions:

  • SCC-DFTB is a computationally efficient and accurate method for studying rutile TiO2 and its surfaces.
  • The findings encourage the use of SCC-DFTB for large-scale simulations of TiO2-based materials.
  • SCC-DFTB offers a viable alternative to DFT for materials science research involving titanium dioxide.