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RESEARCH PRODUCT
Quantum chemical calculations of KTN solid solutions
Eugene A. KotominEugene A. KotominG. BorstelRoberts I. EglitisRoberts I. Eglitissubject
Quantum chemicalStereochemistryChemistryGeneral ChemistryElectronic structureCondensed Matter PhysicsFerroelectricityTantalateQuantum chemical methodImpurityChemical physicsMaterials ChemistryPerovskite (structure)Solid solutiondescription
Abstract 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1998-10-01 | Solid State Communications |