Browsing Chemistry by Subject "defect formation energy"
Now showing items 1-1 of 1
-
Polaronic trapping of electrons and holes by native defects in anatase TiO2
(2009)We have investigated the formation of native defects in anatase TiO2 using density functional theory DFT modified with on-site Coulomb terms DFT+U applied to both Ti d and O p states. Oxygen vacancies and titanium ...