Journal Article10.1088/0031-8949/91/4/043009
Multiple powder diffraction data for an accurate charge density study using synchrotron radiation x-ray
TL;DR: In this paper, state-of-the-art powder x-ray diffraction profiles have been successfully applied to advanced structural studies such as an accurate charge density study and a structure determination from powder diffraction.
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Abstract: In recent years multiple synchrotron radiation (SR) powder x-ray diffraction profiles have been successfully applied to advanced structural studies such as an accurate charge density study and a structure determination from powder diffraction. The results have been presented with several examples. Abilities and future prospects have been discussed using state of the art powder diffraction data.
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Spatial distribution of electrons near the Fermi level in the metallic LaB6 through accurate X-ray charge density study.
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TL;DR: The electron lobes are the conductive π-electrons in LaB6 from the comparison with the theoretical valence charge density and a spatial distribution of electrons near the Fermi level is successfully observed from the X-ray charge density study of the series of iso-structural solids.
Visualization of spontaneous electronic polarization in Pb ion of ferroelectric PbTiO3 by synchrotron-radiation x-ray diffraction
Tomohiro Abe,Sangwook Kim,Chikako Moriyoshi,Yuuki Kitanaka,Yuji Noguchi,Hiroshi Tanaka,Yoshihiro Kuroiwa +6 more
TL;DR: In this paper, the authors used the Rietveld method and the maximum entropy method to analyze the valence electron density distributions of ferroelectrics PbTiO3 and Ba2+ ion in the synchrotron-radiation powder x-ray diffraction (SXRD) data.
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Accurate charge densities from powder X-ray diffraction - a new version of the Aarhus vacuum imaging-plate diffractometer.
Kasper Tolborg,Mads R. V. Jørgensen,Mads R. V. Jørgensen,Sebastian Christensen,Hidetaka Kasai,Hidetaka Kasai,Jacob Becker,Peter Walter,Ann-Christin Dippel,Jens Als-Nielsen,Bo B. Iversen +10 more
TL;DR: A new version of the custom-built in-vacuum powder diffractometer with the sample-to-detector distance increased by a factor of four is presented, found to give a reduction in instrumental peak broadening and a large improvement in signal- to-background ratio compared to the previous instrument.
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Tightly binding valence electron in aluminum observed through X-ray charge density study
TL;DR: The present study reveals tight binding like character of valence electron of aluminum, which will provide a crucial information for development of high-performance aluminum alloy.
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TL;DR: The newly developed GSAS-II software is a general purpose package for data reduction, structure solution and structure refinement that can be used with both single-crystal and powder diffraction data from both neutron and X-ray sources, including laboratory and synchrotron sources, collected on both two- and one-dimensional detectors.
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Accurate structure factors and experimental charge densities from synchrotron X-ray powder diffraction data at SPring-8.
Eiji Nishibori,Eiji Sunaoshi,Akihiro Yoshida,Shinobu Aoyagi,Kenichi Kato,Masaki Takata,Makoto Sakata +6 more
TL;DR: The present study proved that the powder diffraction at SPring-8 is a promising method for determination of experimental charge density for a wider range of materials.
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Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project.
Sébastien Pillet,Mohamed Souhassou,Claude Lecomte,K. Schwarz,Peter Blaha,Michel Rérat,A. Lichanot,Pietro Roversi +7 more
TL;DR: Comparisons of deformation and residual densities show that the multipolar analysis works satisfactorily but also indicate some drawbacks in the refinement.
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