Pressure induced structural and electronic bandgap properties of anatase and rutile TiO2

• Main Authors: Tariq Mahmood,, Chuanbao Cao,, Rashid Ahmed,, Maqsood Ahmed,, Saeed, M.A, Abrar Ahmed Zafar,, Talab Husain,, Kamran, M.A
• Format: Article
• Language: English
• Published: Universiti Kebangsaan Malaysia 2013
• Online Access: http://journalarticle.ukm.my/5909/1/17%2520Tariq.pdf; http://journalarticle.ukm.my/5909/; http://www.ukm.my/jsm/

In this study, we present the structural and electronic bandgap properties of anatase and rutile titanium dioxide by applying ultrasoft pseudo-potential plane wave approach developed within the frame of density functional theory (DFT). We used generalized gradient approximation (GGA) proposed by Per...