An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium.

@article{Dolgonos2010AnIS,
  title={An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium.},
  author={Grygoriy Dolgonos and B{\'a}lint Aradi and Ney Henrique Moreira and Thomas Frauenheim},
  journal={Journal of chemical theory and computation},
  year={2010},
  volume={6 1},
  pages={266-78}
}
A new self-consistent-charge density-functional tight-binding (SCC-DFTB) set of parameters for Ti-X pairs of elements (X = Ti, H, C, N, O, S) has been developed. The performance of this set has been tested with respect to TiO2 bulk phases and small molecular systems. It has been found that the band structures, geometric parameters, and cohesive energies of rutile and anatase polymorphs are in good agreement with the reference DFT data and with experiment. Low-index rutile and anatase surfaces… CONTINUE READING

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