Structural, electronic, and mechanical properties of cubic TiO<sub>2</sub>: A first-principles study

Structural, electronic, and mechanical properties of cubic TiO₂: A first-principles study

Dash Debashish^{1, †}, Pandey Chandan K¹, Chaudhury Saurabh¹, Tripathy Susanta K²

(color online) (a) Optimized fluorite TiO₂ with distance between Ti’s, O’s, and Ti–O atoms. (b) Optimized pyrite TiO₂ with distance between Ti’s, O’s, and Ti–O atoms. White balls represent Ti atoms and red balls represent O atoms.