Oxygen Dependence of Formation, Electronic State Transition, and Spin Polarization for Anatase TiO₂: A Comprehensive Study

Figure 8

The TiO₆ polyhedron within the geometric structure of anatase TiO₂ in which the red sphere represents oxygen and the gray sphere represents titanium (a), basis vector direction, (b) and schematic geometry and bond marks of the polyhedron (c).

(a)

(b)

(c)