Quantum chemical modelling of “green” luminescence in ABO3 perovskites
Universität Osnabrück, Fachbereich Physik, 49069 Osnabrück, Germany
2 Max Planck Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany
3 Institute of Solid State Physics, University of Latvia, Kengaraga str. 8, Riga LV-1063, Latvia
Corresponding author: a email@example.com
Revised: 14 March 2002
Published online: 25 June 2002
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.
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.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2002