First spin-resolved electron distributions in crystals from combined polarized neutron and X-ray diffraction experiments

IUCrJ

Souhassou, M.¹  Gillet, J.-M.¹  Deutsch, M.¹  Claiser, N.²  Gillon, B.²  Lecomte, C.³ 

[1] CRM2, CNRS-Université de Lorraine, BP 70239, Vandoeuvre-lès-Nancy CEDEX, 54506, France;LLB, CEA-CNRS, CEA Saclay, Gif-sur-Yvette, 78180, France;SPMS, CNRS-Ecole Centrale des Arts et Manufactures, Grande Voie des Vignes, Châtenay-Malabry CEDEX, 92295, France

关键词: MULTIPOLE REFINEMENT;    CHARGE AND SPIN DENSITIES;    JOINT REFINEMENT;    MOLECULAR MAGNETIC MATERIALS;    MAGNETIZATION DENSITY;    POLARIZED NEUTRON DIFFRACTION;   

DOI  :  10.1107/S2052252514007283

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

Since the 1980s it has been possible to probe crystallized matter, thanks to X-ray or neutron scattering techniques, to obtain an accurate charge density or spin distribution at the atomic scale. Despite the description of the same physical quantity (electron density) and tremendous development of sources, detectors, data treatment software etc., these different techniques evolved separately with one model per experiment. However, a breakthrough was recently made by the development of a common model in order to combine information coming from all these different experiments. Here we report the first experimental determination of spin-resolved electron density obtained by a combined treatment of X-ray, neutron and polarized neutron diffraction data. These experimental spin up and spin down densities compare very well with density functional theory (DFT) calculations and also confirm a theoretical prediction made in 1985 which claims that majority spin electrons should have a more contracted distribution around the nucleus than minority spin electrons. Topological analysis of the resulting experimental spin-resolved electron density is also briefly discussed.

【 授权许可】

CC BY