Joint Refinement of Charge and Spin Densities

Abstract : A new charge and spin density model and the corresponding refinement software were recently developed to combine X- ray and polarized neutron diffraction experiments [1]. This joint refinement procedure allows getting access to both charge and spin densitiy distributions by refining both spin up and down parameters for magnetic atoms. The paper is focused on the refinement procedure and its application to the case of an end-to-end azido double bridged copper(II) complex. The results of this joint refinement of X-ray and polarized neutron diffraction data are presented.
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Philippe Bourges; Beatrice Gillon; Arsen Gukasov; Sergey Klimko; Stéphane Longeville; Isabelle Mirebeau; Frédéric Ott. 9th International Conference on Polarised Neutrons in Condensed Matter Investigations, Jul 2012, Paris, France. Physics Procedia 42, pp.10 - 17, 2013, 9th International Conference on Polarised Neutrons in Condensed Matter Investigations. 〈10.1016/j.phpro.2013.03.169〉
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Maxime Deutsch, Nicolas Claiser, Mohamed Souhassou, Béatrice Gillon. Joint Refinement of Charge and Spin Densities. Philippe Bourges; Beatrice Gillon; Arsen Gukasov; Sergey Klimko; Stéphane Longeville; Isabelle Mirebeau; Frédéric Ott. 9th International Conference on Polarised Neutrons in Condensed Matter Investigations, Jul 2012, Paris, France. Physics Procedia 42, pp.10 - 17, 2013, 9th International Conference on Polarised Neutrons in Condensed Matter Investigations. 〈10.1016/j.phpro.2013.03.169〉. 〈hal-01522044〉

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