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16 janvier 2017

Structure refinement using precession electron diffraction tomography and dynamical diffraction


The method for accurate structure refinements from three-dimensional precession electron diffraction data using dynamical diffraction theory has been applied to different samples. The data were measured on different instruments and with variable precession angles. A large series of tests revealed that the method provides structure models with an average error in atomic positions typically between 0.01 and 0.02 Å compared to the reference structures. The method allows a reliable determination of site occupancies and absolute structure.
See also Closing the gap between electron and X-ray crystallography, a scientific commentary on this article.



Contact : Philippe BOULLAY
Auteurs : L.Palatinus, CA.Corrêa, G.Steciuk, D.Jacob, P.Roussel, P.Boullay, M.Klementová, M.Gemmi, J.Kopecek, MC.Domeneghetti, F.Cámara and V.Petrícek.
Equipes : Hétérostructures et Oxydes à Propriétés Electroniques (HOPE)
Références : Acta Cryst. B71 740-751 (2015)
DOI:org/10.1107/S2052520615017023