Numéro |
J. Phys. IV France
Volume 7, Numéro C2, Avril 1997
Proceedings of the 9th International Conference on X-Ray Absorption Fine Structure
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Page(s) | C2-179 - C2-181 | |
DOI | https://doi.org/10.1051/jp4/1997157 |
J. Phys. IV France 7 (1997) C2-179-C2-181
DOI: 10.1051/jp4/1997157
Identification of Atom Displacement Directions in ABO3 Compounds by EXAFS
L. Bugaev1, V. Shuvaeva1, I. Alekseenko1, K. Zhuchkov2 and E. Husson31 Department of Physics, Rostov University, Zorge. str. 5, Rostov-on-Don 344090, Russia
2 Department of Physics, Rostov University, Zorge. str. 5, Rostov-on-Don 344090 Russia
3 LPMM, ESEM, Université d'Orléans, 45072 Orléans cedex 2, France
Abstract
Ab initio simulations of Nb K-XAFS in crystals with well known structures - LiNbO3, NaNbO3 at T=300 K,
rhombohedral KNbO3 and the analysis of their Fourier-transformants (FT) permit to propose the probe for identification of Nb
displacements from the centre of oxygen-octahedron for two typical types of the ideal perovskite structure distortions. The
stability of the obtained probe under the variations of DW-factors is revealed. The application of this probe provides the regular
approach to choose the model of radial atomic distribution function used then for precise determination of structure parameters.
With its help the Nb displacement in orthorhombic phase of KNbO3 is identified removing the contradiction between X-ray
diffraction and EXAFS data.
© EDP Sciences 1997