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

IF 1.8 4区材料科学 Acta Crystallographica Section A Pub Date : 2012-11-01 Epub Date: 2012-09-18 DOI:10.1107/S0108767312031996

Maxime Deutsch, Nicolas Claiser, Sébastien Pillet, Yurii Chumakov, Pierre Becker, Jean Michel Gillet, Béatrice Gillon, Claude Lecomte, Mohamed Souhassou

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引用次数: 33

Abstract

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.

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用x射线和偏振中子衍射数据联合精化实验测定自旋相关电子密度。

开发了新的晶体学工具，以便更精确地描述磁性晶体的自旋相关电子密度。该方法将高分辨率x射线衍射(XRD)和偏振中子衍射(PND)的实验信息结合在一个统一的模型中。描述了一种新的算法，可以根据XRD和PND数据同时改进电荷和自旋密度参数。由此产生的软件MOLLYNX是基于众所周知的Hansen-Coppens多极模型，并使区分电子自旋成为可能。用双金属链形成的分子晶体MnCu(pba)(H(2)O)(3)·2H(2)O验证了该算法，并获得了XRD和PND数据。联合精化提供了一个更详细的描述自旋密度比精化从PND数据单独。

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来源期刊

Acta Crystallographica Section A 化学-晶体学

自引率

11.10%

发文量

审稿时长

3 months

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.

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