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

Table 1

The optimized structural parameters of pure and doped polymorphs.

Configuration	a (Å)	b (Å)	c (Å)
Pure anatase
Mg-doped anatase			9.988
Ca-doped anatase
Pure brookite
Mg-doped brookite
Ca-doped brookite
Pure rutile
Mg-doped rutile
Ca-doped rutile