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 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 (US)
Article number085502
JournalPhysical Review Letters
Volume95
Issue number8
DOIs
StatePublished - Aug 19 2005

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chemical bonds
electron diffraction
multipoles
x ray diffraction
inversions
density functional theory
sensitivity
symmetry
scattering
crystals

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Phase measurement for accurate mapping of chemical bonds in acentric space groups. / Spackman, M. A.; Jiang, B.; Groy, T. L.; He, H.; Whitten, A. E.; Spence, John.

In: Physical Review Letters, Vol. 95, No. 8, 085502, 19.08.2005.

Research output: Contribution to journalArticle

Spackman, M. A. ; Jiang, B. ; Groy, T. L. ; He, H. ; Whitten, A. E. ; Spence, John. / Phase measurement for accurate mapping of chemical bonds in acentric space groups. In: Physical Review Letters. 2005 ; Vol. 95, No. 8.
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