Phase Measurement for Accurate Mapping of Chemical Bonds in Acentric Space Groups

Title
Phase Measurement for Accurate Mapping of Chemical Bonds in Acentric Space Groups
Publication Date
2005
Author(s)
Spackman, MA
Jiang, B
Groy, TL
He, H
Whitten, Andrew
Spence, JCH
Type of document
Journal Article
Language
en
Entity Type
Publication
Publisher
American Physical Society
Place of publication
United States of America
DOI
10.1103/PhysRevLett.95.085502
UNE publication id
une:1735
Abstract
Although the electron density is fundamental to the study of chemical bonding and density-functional theory, it cannot be accurately mapped experimentally for the important class of crystals lacking inversion symmetry, since structure factor phase information is normally inaccessible. We report the combination of x-ray and electron diffraction experiments for the determination of the electron density in acentric AlN, using multiple-scattering effects in convergent-beam electron diffraction to obtain sensitivity to structure factor phases, and describe a new error metric and weighting scheme for multipole refinement using combined measurements of structure factor magnitudes and phases.
Link
Citation
Physical Review Letters, 95(8), p. 085502-1-085502-4
ISSN
1079-7114
0031-9007
1092-0145
Start page
085502-1
End page
085502-4

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