Quantum chemical modelling of perovskite solid solutions

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Abstract
In line with our previous study (Eglitis R I et al 1998 J. Phys.: Condens. Matter 10 6271) for a single Nb impurity and Nb clusters in KTaO3 we present here the results of calculations for a series of perovskite KNbxTa1-xO3 (KTN) solid solutions (x = 0, 0.125, 0.25, 0.75, and 1). The quantum chemical method of the intermediate neglect of the differential overlap (INDO) combined with the large unit cell (LUC) periodic model is used. According to the INDO calculations, Nb impurity becomes off-centre in KTaO3 already at the lowest studied Nb concentration. Its off-centre displacement is in a good agreement with XAFS measurements. We compare our results with previous FP-LMTO calculations.