期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 12, 期 35, 页码 L557-L562出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/12/35/101
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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 KNbO3 and KTaO3 perovskite crystals. An electron in the ground state occupies predominantly t(2g) orbital of a Nb4+ 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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