Computer modeling of luminescence in ABO3 perovskites
| Autor(en): | Eglitis, R.I. Kotomin, E.A. Borstel, G. |
Stichwörter: | Approximation theory; Charge transfer; Crystal defects; Electronic structure; Energy gap; Excitons; Luminescence; Mathematical models; Quantum theory, Quantum chemical calculations, Perovskite | Erscheinungsdatum: | 2001 | Herausgeber: | Materials Research Society | Journal: | Materials Research Society Symposium - Proceedings | Volumen: | 667 | Startseite: | G181-G186 | Zusammenfassung: | We 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). |
Beschreibung: | Conference of Luminescent and Lumiescent Materials ; Conference Date: 17 April 2001 Through 19 April 2001; Conference Code:59225 |
ISSN: | 02729172 | DOI: | 10.1557/proc-667-g1.8 | Externe URL: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-0035744615&doi=10.1557%2fproc-667-g1.8&partnerID=40&md5=e8008890ef1c081215f70777d5b5d23a |
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