Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data.
New crystallographic tools were developed to access a more precise description of the spin-dependent electron density of magnetic crystals. The method combines experimental information coming from high-resolution X-ray diffraction (XRD) and polarized neutron diffraction (PND) in a unified model. A new algorithm that allows for a simultaneous refinement of the charge- and spin-density parameters against XRD and PND data is described. The resulting software MOLLYNX is based on the well known Hansen-Coppens multipolar model, and makes it possible to differentiate the electron spins. This algorithm is validated and demonstrated with a molecular crystal formed by a bimetallic chain, MnCu(pba)(H(2)O)(3)·2H(2)O, for which XRD and PND data are available. The joint refinement provides a more detailed description of the spin density than the refinement from PND data alone.
Université de Lorraine Laboratoire de Cristallographie, Résonance Magnétique et Modélisations, UMR 7036 Vandoeuvre-lès-Nancy, F-54506 France.
Maxime
M
Deutsch
Nicolas
N
Claiser
Sébastien
S
Pillet
Yurii
Y
Chumakov
Pierre
P
Becker
Jean Michel
JM
Gillet
Béatrice
B
Gillon
Claude
C
Lecomte
Mohamed
M
Souhassou