The role of absorption in 3D electron diffraction dynamical structure refinement.

Authors

Benjamin Colmey, Tiarnan A S Doherty, Shreshth A Malik, Paul A Midgley

Published in

Acta crystallographica. Section A, Foundations and advances. Nov 01, 2026. Epub Nov 01, 2026.

Abstract

The role of absorption in 3D electron diffraction is established through analytical theory, simulation and dynamical refinement. A two-beam expression for the absorbed integrated intensity in centrosymmetric crystals is derived, showing that for t/ξ_g ≪ 1 reflections follow a uniform exponential decay set by the mean absorptive potential U₀'. Many-beam simulations of both centrosymmetric and non-centrosymmetric crystals reveal additional reflection-specific anomalous absorption beyond the uniform attenuation set by U₀'. Neglecting these effects in dynamical refinement of integrated intensities incurs an error that increases approximately linearly with thickness, with this error becoming more severe near zone axes. Dynamical refinements were performed on CsPbBr₃, quartz and borane, with the inclusion of absorption yielding an improvement in R_obs from 6.4 to 5.3% for CsPbBr₃, and negligible improvements for quartz and borane. Anomalous absorption may therefore be ignored for routine refinement of integrated intensities except in high-Z materials at thicknesses approaching ξ_g.

PMID:
42765159
Bibliographic data and abstract were imported from PubMed on 21 Sep 2026.

Read full publication at:
Please sign in to see all details.

Stats

1-terrible, 9-excellent. How would you rate this publication? Sign in in to submit your rating.

Post a comment

You need to be signed in to post comments. You can sign in here.

Comments

There are no comments yet.