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Electronic charge distribution in the intermetallic compound MnHg
Authors:R. Saravanan  S. Israel  S. Swaminathan  R. Kalidoss  M. Muruganantham
Abstract:The Electron Density Distribution (EDD) of the Mn and Hg atoms in MnHg has been elucidated for the first time using the statistical approach MEM (Maximum Entropy Method). Reported powder X‐ray data have been used for the present analysis. Presently, MEM studies are gaining momentum because of the feasibility of mapping the refined electron densities with very high accuracy, well resolved and clear electron density distributions obtainable from this method, etc. Moreover, the MEM results resemble very nearly the true structure/electron densities unlike the conventional Fourier methods, which give biased information due to many reasons, the major one being the series termination error. In the present analysis, the bonding between Mn and Hg, and the electron content for different radii of the two atoms has been investigated. The thermal vibration of the two atoms has also been analyzed and reported. The thermal parameter of Hg has been more accurately determined than that of Mn, which is in consistent with the electron density distribution of the atoms.
Keywords:MnHg  X‐ray diffraction  MEM  electron density  thermal vibration  intermetallic compound
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