Quantum chemical calculations of KTN solid solutions

Autor(en): Eglitis, RI
Kotomin, EA
Borstel, G
Stichwörter: CENTERS; CORUNDUM CRYSTALS; DOPED KTAO3; ferroelectrics; HARTREE-FOCK CALCULATIONS; KNBO3; MODELS; PARAMETRIZATION; phase transitions; Physics; Physics, Condensed Matter; point defect; PURE
Erscheinungsdatum: 1998
Herausgeber: PERGAMON-ELSEVIER SCIENCE LTD
Journal: SOLID STATE COMMUNICATIONS
Volumen: 108
Ausgabe: 6
Startseite: 333
Seitenende: 336
Zusammenfassung: 
The results of semi-empirical calculations for perovskite KNbxTa1-xO3 (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 KTaO3 - unlike Ta impurities in KNbO3 - reveal the self-ordering effect, which probably triggers the ferroelectricity observed in KTN. (C) 1998 Elsevier Science Ltd. All rights reserved.
ISSN: 00381098
DOI: 10.1016/S0038-1098(98)00398-6

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