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

Figure 1

Bulk unit cells for (a) 12 atom tetragonal anatase (space group 141/amd), (b) 24 atom orthohormbic brookite (space group pbca), and (c) 6 atom tetragonal rutile (space group P42/mnm).

(a)

(b)

(c)