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Article Dans Une Revue Acta Crystallographica Section A : Foundations of Crystallography [1968-2013] Année : 2012

Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data

Résumé

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)(H2O)3 2H2O, 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

Dates et versions

hal-00762179 , version 1 (06-12-2012)

Identifiants

Citer

M. Deutsch, N. Claiser, S. Pillet, Y. Chumakov, Pierre J. Becker, et al.. Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data. Acta Crystallographica Section A : Foundations of Crystallography [1968-2013], 2012, 68, pp.675-686. ⟨10.1107/s0108767312031996⟩. ⟨hal-00762179⟩
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