Please use this identifier to cite or link to this item:
https://hdl.handle.net/1959.11/1676
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 | Handle Link: | https://hdl.handle.net/1959.11/1676 | 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: | United States of America | ISSN: | 1079-7114 0031-9007 1092-0145 |
Fields of Research (FoR) 2008: | 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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Appears in Collections: | Journal Article |
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