Nature of the Interstitials in Titanium Dioxide and Their Impact on Transmission Coefficient: Ab Initio Calculations

Figure 6

Deformation electron density in for the defected ZrO₂ with the Ti interstitials (a) and Cu interstitials (b); partial density of states for the defected ZrO₂ with the Ti interstitials (c) and Cu interstitials (d); (e) density of states for the perfect ZrO₂.