• Corpus ID: 104934935

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

  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},
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… 

Figures and Tables from this paper



Review of the Structural Stability, Electronic and Magnetic Properties of Nonmetal-Doped TiO$_2$ from First-Principles Calculations

This paper reviews and summarizes the recent first-principles theoretical studies of the structural stability, electronic structure, optical and magnetic properties of nonmetal-doped TiO$_2$. The

Journal of Nanoscience and Nanotechnology

All manuscripts must contain an informative 150 to 300 words abstract explaining the essential contents of the work, key ideas and results. FIGURES: It is very important to supply high quality

Chemistry of Materials Turns Twenty-One

and Y

  • Wang, Physical Review B 46 (20),
  • 1294

and X

  • Gonze, Physical Review B 49 (20),
  • 1473

Causa, International journal of quantum chemistry

  • 1996

and H

  • Stoll, Physical Review B 57 (23),
  • 1466

Physical review 136 ( 3 B ) , B 864 ( 1964 ) . 71 . W . Kohn and L . J . Sham , Physical review

  • The Journal of Chemical Physics

and X

  • Gonze, Physical Review B 50 (18),
  • 1337

Salehi - Abar and A . Kazempour

  • The Journal of Physical Chemistry The Journal of chemical physics