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Electron Density Distribution Obtained from X-Ray Powder Data by the Maximum Entropy Method

Published online by Cambridge University Press:  06 March 2019

Makoto Sakata ,
Masaki Takata ,
Yoshiki Kubota ,
Tatsuya Uno ,
Shintaro Kuhazawa  and
Christopher J. Howard
Makoto Sakata
Affiliation:
Dept. of Applied Physics, Nagoya Univ., Nagoya, Japan
Masaki Takata
Affiliation:
Dept. of Applied Physics, Nagoya Univ., Nagoya, Japan
Yoshiki Kubota
Affiliation:
Dept. of Applied Physics, Nagoya Univ., Nagoya, Japan
Tatsuya Uno
Affiliation:
Dept. of Applied Physics, Nagoya Univ., Nagoya, Japan
Shintaro Kuhazawa
Affiliation:
Dept. of Applied Physics, Nagoya Univ., Nagoya, Japan
Christopher J. Howard
Affiliation:
Dept. of Applied Physics, Nagoya Univ., Nagoya, Japan
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Abstract

The electron density distribution maps for CaF2 and TiO2 (rutile) were obtained from profile fitting of powder diffraction data by a Maximum Entropy Method (MEM) analysis. The resultant electron density maps show clearly the nature of the chemical bonding. In order to interpret the results, the nuclear density distribution was also obtained for rutile from powder neutron diffraction data. In the electron density map for rutile obtained by HEM analysis from the X-ray data, both apical and equatorial bonding can be seen. On the other hand, the nuclear density of rutile Is very simple and shows the thermal vibration of nuclei.

Type
I. Whole Pattern Fitting, Rietveld Analysis and Calculated Diffraction Patterns
Information
Advances in X-Ray Analysis , Volume 35 , Issue A: First Pacific-International Congress on X-ray Analytical Methods (PICXAM). Fortieth Annual Conference on Applications of X-ray Analysis, August 7-16, 1991 , 1991 , pp. 77 - 83
Copyright
Copyright © International Centre for Diffraction Data 1991

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References

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