Elastic, electronic and optical properties of anatase TiO2under pressure: A DFT approach

Autor: Mahmood, Tariq, Malik, Humma, Batool, Rahat, Perveen, Zahida, Saleemi, Farhat, Rasheed, Haris, Saeed, M.A., Cao, Chuanbao, Rizwan, Muhammad
Zdroj: Chinese Journal of Physics; August 2017, Vol. 55 Issue: 4 p1252-1263, 12p
Abstrakt: •The band gap remains constant at 0–10 GPa and decreases as pressure increased.•The CBM and the VBM shift towards lower and higher energy levels with pressure.•Sound velocities are predict along the directions [100], [010], [001],[11¯0], [110] and [101¯].•The ɛ1(ω) and N(ω)are decreasing from 0–30 GPa and increasing from 40–80 GPa.•In the energy loss spectrum, new peaks are introduced at 50–80 GPa pressure.
Databáze: Supplemental Index