Search results for "Periodic model"

Computer Modeling of Luminescence in ABO3 Perovskites

2001

ABSTRACTWe suggest theoretical interpretation to a long-debated discussion on a nature of the intrinsic “green” luminescence observed in many ABO3 perovskites. For this purpose we performed quantum chemical calculations using the Intermediate Neglect of the Differential Overlap combined with the Large Unit Cell periodic model. Triplet exciton which is very likely responsible for the “green” luminescence is shown to be in a good approximation a pair of nearest Jahn-Teller electron and hole polarons (a bipolaron).