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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||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:||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||Statistics to Oct 2018:||Visitors: 277
|Appears in Collections:||Journal Article|
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