Quantum chemical modelling of “green” luminescence in ABO perovskites |
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| Authors: | RI Eglitis EA Kotomin G Borstel |
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| Institution: | Universit?t Osnabrück, Fachbereich Physik, 49069 Osnabrück, Germany, DE
Max Planck Institut für Festk?rperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany, DE
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| Abstract: | The origin of the intrinsic excitonic (“green”) luminescence in ABO3 perovskites remains a hot topic over the last quarter of a century. We suggest as a theoretical interpretation for the “green”
luminescence in these crystals, the recombination of electron and hole polarons forming a charge transfer vibronic exciton.
In order to check quantitatively the proposed model, we performed quantum chemical calculations using the Intermediate Neglect
of Differential Overlap (INDO) method combined with the periodic defect model. The luminescence energies calculated for four
perovskite crystals are found to be in good agreement with experimental data.
Received 19 December 2001 and Received in final form 14 March 2002 Published online 25 June 2002 |
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| Keywords: | PACS 71 15 Ap Basis sets (plane-wave APS LCAO etc ) and related methodology (scattering methods ASA linearized methods) – 71 35 -y Excitons and related phenomena – 77 84 Dy Niobates titanates tantalates PZT ceramics etc |
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