Large-scale computer modelling of Li impurities in KTaO3 and K1-xLixTa1-yNbyO3 perovskite solid solutions

Autor(en): Eglitis, RI
Trepakov, VA
Kapphan, SE
Borstel, G
Stichwörter: ABO(3) perovskites; CENTERS; Chemistry; Chemistry, Multidisciplinary; Crystallography; CRYSTALS; DEFECTS; HARTREE-FOCK CALCULATIONS; INDO method; Li impurities; Materials Science; Materials Science, Multidisciplinary; NB CLUSTERS; PARAMETRIZATION; SEMIEMPIRICAL CALCULATIONS; SIMULATIONS
Erscheinungsdatum: 2002
Volumen: 5
Ausgabe: 3-4, SI
Startseite: 227
Seitenende: 233
The magnitudes of off-center Li displacements and the relaxation energies related to reorientation of Li are calculated in ABO(3) perovskites using the semi-empirical Hartree-Fock-based method of the Intermediate Neglect of Differential Overlap (INDO). The spatial extent of a lattice relaxation around Li impurities and contributions from different neighbours to the relaxation energy are discussed. We have applied the INDO method for the study of interaction between Li impurities in KTaO3. The Li-Li interaction energy as a function of the Li-Li distance and orientation are calculated, including the lattice relaxation around Li-Li impurities. According to our calculations, the Li-Li interaction energies are smaller and less long-range than those estimated from earlier shell model calculations. Lastly, we discuss theoretical modelling of KTaO3 perovskites with a small amount of Li and simultaneously diluted by Nb (K1-xLixTayNb1-yO3, KLTN). (C) 2003 Elsevier Science Ltd. All rights reserved.
Symposium on Crystal Chemistry of Functional Materials held at the E-MRS Spring Meeting, STRASBOURG, FRANCE, JUN 18-21, 2002
ISSN: 14630184
DOI: 10.1016/S1463-0184(02)00033-3

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