Phase measurement for accurate mapping of chemical bonds in acentric space groups
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...
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| Veröffentlicht in: | PHYSICAL REVIEW LETTERS 2005-08, Vol.95 (8), p.085502-085502, Article 085502 |
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| container_end_page | 085502 |
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| container_issue | 8 |
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| container_title | PHYSICAL REVIEW LETTERS |
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| creator | SPACKMAN, M. A JIANG, B GROY, T. L HE, H WHITTEN, A. E SPENCE, J. C. H |
| description | 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. |
| doi_str_mv | 10.1103/PhysRevLett.95.085502 |
| format | Article |
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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.</abstract><cop>Ridge, NY</cop><pub>American Physical Society</pub><pmid>16196869</pmid><doi>10.1103/PhysRevLett.95.085502</doi><tpages>1</tpages></addata></record> |
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| source | American Physical Society Journals |
| subjects | Condensed matter: structure, mechanical and thermal properties Exact sciences and technology MATERIALS SCIENCE Physics Single-crystal and powder diffraction Structure of solids and liquids crystallography X-ray diffraction and scattering |
| title | Phase measurement for accurate mapping of chemical bonds in acentric space groups |
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