On the Application of Maximum Entropy Method to the Electron Density Distribution and Phaseless Problem : Condensed Matter: Structure, etc.

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概要

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• The application of Maximum Entropy Method to the electron density reconstruction in the j case of phaseless problem in both centro- and non-centrosymmetric structures is described. The use of specially constructed priors is suggested for a simultaneous refinement of the electron density distribution and phases of the observed structure factors. On an example of GaN data it is shown that a non-uniform prior may be a necessity for arriving at proper reconstruction of the charge density distributions. MEM can be also very sensitive to the positional parameters as demonstrated on the case of FeSi. The use of non-uniform prior helps also to understand the origin of covalent bonding, which is demonstrated on the Si case, for which obtained charge density distribution is in excellent agreement with theoretical predictions.

• 社団法人日本物理学会の論文
• 2001-01-15

著者

• WALISZEWSKI Janusz

  Institute of Physics,University at Bialystok

• Dobrzynski Ludwik

  Institute Of Experimental Physics University Of Bialystok:the Soltan Institute Of Nuclear Studies

• Dobrzynski Ludwik

  Institut For Energiteknikk

• Waliszewski Janusz

  Institute Of Experimental Physics University Of Bialystok

関連論文

• Electron Density Distribution of Wurtzite-Type Gallium Nitride by Maximum Entropy Method
• On the Application of Maximum Entropy Method to the Electron Density Distribution and Phaseless Problem : Condensed Matter: Structure, etc.
• Internal Magnetization Density Distribution of Iron and Nickel by the Maximum Entropy Method
• Internal Magnetization Density Distribution of Iron and Nickel by the Maximum Entropy Method

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