Ab initio Investigation of the Structural and Electronic Properties of Alkaline Earth Metal - TiO2 Natural Polymorphs

Figure 4

2 × 2 × 1 supercells of (a) 48-atom anatase, (b) 96-atom brookite, and (c) 24-atom rutile. (d) Single cationic substitution at Ti site in anatase supercell. Ti atoms are represented by light blue circles, and O atoms are represented by red circles.

(a)

(b)

(c)

(d)