Abstract
The results of semi-empirical calculations for perovskite KNb x Ta 1− x O 3 (KTN) solid solutions are presented for x = 0.04, 0.11, 0.89, and 0.96. Quantum chemical method of the Intermediate Neglect of the Differential Overlap (INDO) was combined with 135- and 320-atom supercells. Analysis of the optimised atomic and electronic structure has clearly demonstrated that several nearest Nb atoms substituting for Ta in KTaO 3 — unlike Ta impurities in KNbO 3 — reveal the self-ordering effect, which probably triggers the ferroelectricity observed in KTN.
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