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Phase Measurement for Accurate Mapping of Chemical Bonds in Acentric Space Groups |
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American Physical Society |
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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. |
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Physical Review Letters, 95(8), p. 085502-1-085502-4 |
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