Phase Measurement for Accurate Mapping of Chemical Bonds in Acentric Space Groups

Mark Spackman, B. Jiang, T.L. Groy, H. He, A.E. Whitten, J.C.H. Spence

Research output: Contribution to journalArticle

5 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)085502-1-085502-4
JournalPhysical Review Letters
Volume95
Issue number8
DOIs
Publication statusPublished - 2005

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