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Computer Modeling of Luminescence in ABO3 Perovskites

Published online by Cambridge University Press:  21 March 2011

R. I. Eglitis ,
E. A. Kotomin  and
G. Borstel
R. I. Eglitis
Affiliation:
Universität Osnabrück, Fachbereich Physik, D- 49069 Osnabrück, Germany
E. A. Kotomin
Affiliation:
Universität Osnabrück, Fachbereich Physik, D- 49069 Osnabrück, Germany Institute for Solid State Physics, University of Latvia, Kengaraga str. 8, Riga LV-1063, Latvia
G. Borstel
Affiliation:
Universität Osnabrück, Fachbereich Physik, D- 49069 Osnabrück, Germany
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Abstract

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).

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 667: Symposium G – Luminescence and Luminescent Materials , 2001 , G1.8
Copyright
Copyright © Materials Research Society 2001

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