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

Sugata Chowdhury, Nacole King, Winnie Wong-Ng

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)…