• Corpus ID: 104934935

Rutile TiO2 Bulk Structural and Vibrational Properties: A DFT Study on the Importance of Pseudopotentials

@article{Chowdhury2018RutileTB,
  title={Rutile TiO2 Bulk Structural and Vibrational Properties: A DFT Study on the Importance of Pseudopotentials},
  author={Sugata Chowdhury and Nacole King and Winnie Wong-Ng},
  journal={arXiv: Chemical Physics},
  year={2018}
}
Using first-principal density functional theory (DFT) we explained the importance of pseudopotential for decribing the electronic and vibrational properties of rutile TiO2 (R-TiO2). Calculations were performed using the generalized gradient approximation (GGA), local density approximation (LDA) and hybrid functional (HSE), with normconserving, ultrasoft and projector augmented wave (PAW) pseudopotential. The choice of an appropriate exchange-correlation functionals and the pseudopotential… 

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