Elastic, electronic and optical properties of baddeleyite TiO2 by first-principles

• Main Authors: Mahmood, Tariq, Cao, Chiuanbao, Ahmad Zafar, Abrar, Hussain, Talab, Ahmed, Maqsood, Saeed, Mohammad Alam, Usman, Zahid, Khan, Waheed S.
• Format: Article
• Published: Elsevier Ltd. 2014
• Subjects: Q Science
• Online Access: http://eprints.utm.my/id/eprint/52633/; http://dx.doi.org/10.1016/j.mssp.2014.09.001

Baddeleyite TiO2 is one of the most important phases of titanium dioxide, from technological and industrial point of view. We have carried out theoretical investigation by using plane wave ultrasoft pseudopotential methods based on density functional theory. The Electronic band structure, elastic co...