Quantum chemical modelling of electron polarons and excitons in ABO<sub>3</sub> perovskites
E A Kotomin; R I Eglitis; G Borstel
Журнал:
Journal of Physics: Condensed Matter
Дата:
2000-09-04
Аннотация:
Quantum chemical calculations using the intermediate neglect of the differential overlap (INDO) method, combined with the large unit cell periodic model argue for an existence of the self-trapped electrons in KNbO<sub>3</sub> and KTaO<sub>3</sub> perovskite crystals. An electron in the ground state occupies predominantly t<sub>2g</sub> orbital of a Nb<sup>4+</sup> ion. Its orbital degeneracy is lifted by a combination of the breathing and Jahn-Teller modes where four nearest equatorial O atoms are displaced outwards and two oxygens shift inwards along the z axis. Triplet exciton is shown to be in a good approximation of a pair of nearest Jahn-Teller electron and hole polarons (a bipolaron) which is very likely responsible for the `green' luminescence observed in these crystals.
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