MPI für Festkörperforschung / FKF Publikationen 2006 |
|Electron density distribution in paramagnetic chromium: A γ-ray diffraction study|
|Authors:||Jauch, W.; Reehuis, M.|
|Date of Publication (YYYY-MM-DD):||2006|
|Title of Journal:||Physical Review B|
|Issue / Number:||8|
|Sequence Number of Article:||085102|
|Abstract / Description:||High-accuracy single-crystal structure factors, complete up to sin
theta/lambda=1.78 angstrom(-) (1) have been measured from paramagnetic
chromium at 333 K using 316.5 keV gamma radiation. A detailed
description of the electron density distribution is derived in terms of
a multipolar atomic deformation model. There is pronounced charge
asphericity in the valence region arising from preferential occupancy
of the t(2g) subshell. The 3d charge distribution is contracted by
12.6% relative to the free atom, in accordance with magnetic
synchrotron x ray and neutron measurements. By contrast, the atomic
crystal scattering factor deduced from gamma-ray diffraction is found
to be in contradiction with earlier experimental and theoretical work.
Achievement of a reliable Debye-Waller factor is of vital importance in
this context. There is no evidence for an anharmonic term in the atomic
potential. Real space and energetic features of the charge density
topology are used to characterize the directed metallic bonds. Special
attention is paid to the form factor approximation in diffraction data
|External Publication Status:||published|
|Communicated by:||N. N.|
|Affiliations:||MPI für Festkörperforschung|
|External Affiliations:||Hahn Meitner Inst Berlin GmbH, D-14109 Berlin, Germany.
; Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany.
|Identifiers:||ISI:000235669100017 [ID No:1] |
ISSN:1098-0121 [ID No:2]
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