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Title: Phase Measurement for Accurate Mapping of Chemical Bonds in Acentric Space Groups
Contributor(s): Spackman, MA (author); Jiang, B (author); Groy, TL (author); He, H (author); Whitten, Andrew (author); Spence, JCH (author)
Publication Date: 2005
DOI: 10.1103/PhysRevLett.95.085502
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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.
Publication Type: Journal Article
Source of Publication: Physical Review Letters, 95(8), p. 085502-1-085502-4
Publisher: American Physical Society
Place of Publication: College Park, United States
ISSN: 1092-0145
Field of Research (FOR): 020404 Electronic and Magnetic Properties of Condensed Matter; Superconductivity
Peer Reviewed: Yes
HERDC Category Description: C1 Refereed Article in a Scholarly Journal
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