First-Principles Calculations of the Pressure Stability and Elasticity of Dense TiO2 Phases Using the B3LYP Hybrid Functional

• Published in: Journal of physical chemistry. C Vol. 118; no. 16; pp. 8617 - 8625
• Main Authors: Swamy, Varghese, Wilson, Nicholas C
• Format: Journal Article
• Language: English
• Published: American Chemical Society 24.04.2014

The crystal structures, pressure–volume equations of state, and pressure stability up to 100 GPa of the experimentally observed and theoretically proposed dense TiO2 phases (rutile, columbite, baddeleyite, OI, cotunnite, fluorite, pyrite, and Pca21) were calculated using the hybrid B3LYP exchange-co...