Phase measurement for accurate mapping of chemical bonds in acentric space groups

M. A. Spackman, B. Jiang, T. L. Groy, H. He, A. E. Whitten, John Spence

Research output: Contribution to journalArticle

5 Scopus citations


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.

Original languageEnglish (US)
Article number085502
JournalPhysical Review Letters
Issue number8
StatePublished - Aug 19 2005


ASJC Scopus subject areas

  • Physics and Astronomy(all)

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