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Quantum Chemical Modelling of ‘Green’ Luminescence in Self Activated Perovskite-type Oxides by R.I. Eglitis; V.A. Trepakov; S.E. Kapphan; G. Borstel is a Physics and Astronomy article available to read on EtoBox.

What is Quantum Chemical Modelling of ‘Green’ Luminescence in Self Activated Perovskite-type Oxides about?

We discuss the origin of the intrinsic visible band emission of ABO 3 perovskite oxides (so-called 'green luminescence') which remains a topic of high interest during the last quarter of the century. We present a theoretical calculation modelling of this emission in the framework of a concept of charge transfer vibronic excitons [Phys. Solid State, 40 (1998) 834], i.e. as a result of radiative recombination of correlated (bound) self-trapped electron and hole polarons in the highly polarizable ABO 3type matrix. The Intermediate Neglect of Differential Overlap method combined with the Large Unit Cell periodic defect model was used for quantum chemical calculations and theoretical simulation of the green emission for a series of model ABO 3 perovskites. The 'green' luminescence energies for PbTiO 3 , SrTiO 3 , BaTiO 3 , KNbO 3 and KTaO 3 perovskite-type crystals agree well with those experimentally observed earlier.

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Author

R.I. Eglitis; V.A. Trepakov; S.E. Kapphan; G. Borstel

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0038-1098)

Published

2003

Language

EN

Field

Physics and Astronomy (Physical Sciences)