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RESEARCH PRODUCT
Computer Modeling of Luminescence in ABO3 Perovskites
Roberts I. EglitisEugene A. KotominEugene A. KotominG. Borstelsubject
Quantum chemicalBipolaronTriplet excitonMaterials scienceCondensed matter physicsElectronPolaronLuminescencePeriodic modeldescription
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).
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-01-01 | MRS Proceedings |